Dissertations / Theses: 'Infrared spectroscopic studies'

1

Calladine, James Andrew. "Time-resolved infrared spectroscopic studies of reaction intermediates." Thesis, University of Nottingham, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.537693.

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Soulby, Michael Richard. "Mid-infrared spectroscopic studies of quantum cascade lasers." Thesis, University of Sheffield, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.527223.

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Cowan, Alexander J. "Time-resolved infrared spectroscopic studies of reaction mechanisms." Thesis, University of Nottingham, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.444615.

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4

Bae, In Tae. "In situ infrared spectroscopic studies of electrocatalytic systems." Case Western Reserve University School of Graduate Studies / OhioLINK, 1990. http://rave.ohiolink.edu/etdc/view?acc_num=case1054670763.

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Eremina, Nadejda. "Infrared spectroscopic studies : from small molecules to large." Doctoral thesis, Stockholms universitet, Institutionen för biokemi och biofysik, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-101077.

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Infrared light (IR) was first discovered by Friedrich Wilhelm Herschel in 1800. However, until 1940’s, molecular IR studies involved only water and small organic molecules, because of the long measurement times. Development Fourier transform infrared spectroscopy (FTIR) has minimized the time required to obtain data, making it possible to investigate bigger biological systems, e.g. proteins and nucleic acids.This thesis concentrates on the applications of different IR spectroscopic techniques to a variety of biological systems and development of new approaches to study complicated biological events. The first paper in this work concerns using so-called caged compounds to study the aggregation of Alzheimer’s Aβ-peptide which is linked to the formation of neurotoxic fibrils in the brain. By adding caged-sulfate to the Aβ samples we were able to change the pH of the sample, while recording IR data and study fibril formation in a time-resolved manner. Then we used caged–ADP to study the production of ATP and creatine, mediated by creatine kinase (CK). Using CK as a helper enzyme we studied the effects of the phosphate binding on the secondary structure of SR Ca2+ATPse and determined the structural differences between two similar states Ca2E1ADP and Ca2E1ATP. In the second part of the thesis we used ATR-FTIR spectroscopy and a specially designed dialysis setup, to develop a general method to detect ligand binding events by observing the IR absorbance changes in the water hydration shell around the molecules. The same method was used to determine the binding of DNA to the transcription factors of the E2F family. E2F proteins play main part in the gene regulatory networks that control cell development. However how they recognize their DNA-binding sites and the mechanism of binding is not well understood. By using ATR-FTIR, we observed the changes in the secondary structure of the proteins, as well as the distortions to the DNA upon E2F-DNA complex formation.

At the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 4: Manuscript.

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Cruz, C. I. de la. "Infrared spectroscopic studies of adsorption on platinum/silica surfaces." Thesis, University of East Anglia, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.377696.

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7

Mahmood, Zaid. "Far-infrared and NMR spectroscopic studies of organometallic compounds." Thesis, University of Leicester, 1996. http://hdl.handle.net/2381/33794.

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Far-infrared and mid-infrared spectroscopy, mass spectrometry and 1H NMR spectroscopy of various isotopic combinations of (CH)3A1+(CH3)2A1H in the gas phase have been recorded to confirm the nature of mixed bridge compounds. IR studies have shown that the major constituent of a labile gas phase equilibrium mixture of trimethylalane and dimethylalane is the heteroleptic pentamethyldialane, Me2Al(uH)(uH)AlMe2. A partial normal coordinate analysis of the spectra of isotopic variants reveals that this predominance arises from a significant strengthening of the Al-H-Al bridging bond. IR and NMR studies lead to a similar conclusion for solutions of alane mixtures in toluene, and lend support for a ligand exchange mechanism involving singly bridged species. Solution mixtures of dimethylgallane and diethylgallane in toluene have been investigated using mass spectrometry and proton NMR spectroscopy. The mass spectrometric observations reveal the presence of dimeric and trimeric species. The NMR results confirm this conclusion, and further suggest that intramolecular exchange processes are fast even at 200 K, whereas intermolecular exchange is significant only abve 250 K. Vibrational spectra of C4H6Fe(CO)3, CpMn(CO)3 and MeCpMn(CO)3 have been measured in the vapour phase in the 500-10 cm-1 region using IR spectroscopy and an assignment is given. Low frequency vibrations were investigated in order to determine whether these provide any useful information on the structure and bonding in the aforementioned compounds. The vibrational spectra of XMn(CO)5 compounds (where X= CH3, H, CF3, Br, Cl) in the vapour phase have been studied in the far-infrared region. This study was carried out to ascertain the effect of the non-carbonyl ligand in XMn(CO)5 on the bonding in the Mn(CO)5 group. The number of v(MC) and s(MCO) modes active in the infrared in the gas phase was compared with the data available in the liquid phase in the same region and their frequencies were correlated where possible with the frequencies of the v(CO) modes. The overall aim of this work was to characterise the structure and interactions (intra- and intermolecular) in a variety of organometallics. Many of these compounds are important precursors in semiconductor fabrication.

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8

Kerola, Dana Xavier. "Near-infrared spectroscopic studies of the troposphere of Saturn." Diss., The University of Arizona, 1994. http://hdl.handle.net/10150/186659.

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Spectra from 1.7-3.3 μm acquired at the NASA Kuiper Airborne Observatory include 2 of Saturn's near-IR atmospheric transmission windows that are at least partially obscured by telluric H₂O and CO₂ absorptions at ground-based telescopes. This entire spectral region was fitted to a model that included gaseous absorption by H₂, CH₄, NH₃, and PH₃ and the effects of multiple scattering by haze. The objectives were to determine accurate elemental abundance ratios (e.g., C/H, P/H, etc) and to characterize the size, distribution, and composition of the haze particles in Saturn's atmosphere. The results for C/H and P/H are 8.5 x 10⁻⁴ and 4.3 x 10⁻⁷, respectively. No evidence of gaseous NH₃ was found. The upper limit to the NH₃ mixing ratio at Saturn's radiative-convective boundary is ≈ 10⁻⁹. Ammonia is decidedly undersaturated at atmospheric pressures lower than ≈ 1 bar. The upper limit to gaseous NH₃ at 3 μm is extremely low compared to detected amounts derived from observations at visible, mid-IR, and microwave wavelengths. These differences can be reconciled on the basis of different mechanisms for spectral line formation in these disparate spectral regions. A search for solid phase NH₃ was also negative. From thermochemical arguments it has been widely assumed that NH₃ ice crystals comprise the upper clouds on Saturn, although no incontrovertible spectroscopic proof has ever been presented. Strong bands of solid NH₃ at 3 μm therefore offer an important test of this assumption. Saturn's observed spectrum was placed on an absolute reflectivity scale which then could be compared with synthesized spectra of candidate haze particles. The calculations demonstrated that the reflectances of pure, polydisperse NH₃ ice crystals with effective radii ranging from 0.1 to 2.25 μm are not compatible with Saturn's 3 μm spectrum. A reasonable fit to Saturn's continuum spectrum can only be achieved by using bright, micron-sized scattering haze particles mixed-in with H₂, CH₄, and PH₃ in Saturn's middle and upper troposphere. This research was supported by NASA grant NAG2-206 and GSRP grant NGT-50782.

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Efstathiou, Vasilios Savva. "Infrared spectroscopic studies of organic molecules adsorbed on copper surfaces." Thesis, University of Warwick, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.412899.

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10

Fernandez, Daniel Celestino. "Fourier-transform infrared spectroscopic imaging of prostate histopathology." [Tampa, Fla.] : University of South Florida, 2003. http://purl.fcla.edu/fcla/etd/SFE0000617.

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11

Hussain, G. "Infrared spectroscopic studies of surfaces of, and adsorption on, zinc oxide." Thesis, University of East Anglia, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.372815.

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12

Lohilahti, J. (Jarmo). "Rotation-vibration spectroscopic studies of formaldehyde and formic acid." Doctoral thesis, University of Oulu, 2006. http://urn.fi/urn:isbn:9514280938.

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Abstract The thesis consists of seven studies dealing with high resolution vibration-rotation spectra of planar asymmetric tops. Six studies deal with D212CO and D213CO species of the formaldehyde molecule and one study is from DCOOH specie of the formic acid molecule. The measurements were carried out at high accuracy and the rotational analyses of the recorded spectra were performed. The observed anharmonic and Coriolis resonances were taking into account in the analyses. The rotational constants of the present and literature studies were used in evaluation of the planarity defects of formaldehyde and formic acid molecules in the summary part of the thesis. Finally, a semi-experimental structure for formaldehyde was obtained by employing experimental and theoretical data.

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13

Goodall, Rosemary Anne. "Spectroscopic studies of Maya pigments." Thesis, Queensland University of Technology, 2007. https://eprints.qut.edu.au/16958/1/Rosemary_Goodall_Thesis.pdf.

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The Maya of Central America developed a complex society: among their many achievements they developed a writing system, complex calendar and were prolific builders. The buildings of their large urban centres, such as Copan in Honduras, were decorated with painted stucco, moulded masks, carving and elaborate murals, using a range of coloured pigments. In this study the paints used on the buildings of Copan and some ceramic sherds have been investigated, non-destructively, using micro-Raman spectroscopy, micro-ATR infrared spectroscopy, environmental scanning electron microscopy with energy dispersive X-ray analysis (ESEM-EDX) and FTIR-ATR imaging spectroscopy. The paint samples come from four buildings and one tomb covering three time periods in the four hundred year history of Copan. The main pigment used in the red paint on these samples was identified as haematite, and the stucco as a mixture of calcite particles dispersed throughout a calcite-based lime wash stucco. The composition and physical nature of the stucco changed through time, indicating a refining of production techniques over this period. A range of minor mineral components have been identified in each of the samples including rutile, quartz, clay and carbon. The presence and proportion of these and other minerals differed in each sample, leading to unique mineral signatures for the paint from each time period. Green and grey paints have also been identified on one of the buildings, the Rosalila Temple. The green pigment was identified as a celadonite-based green earth, and the grey pigment as a mixture of carbon and muscovite. The combination of carbon and mica to create a reflective paint is a novel finding in Maya archaeology. The high spatial resolution of the micro-FTIR-ATR spectral imaging system has been used to resolve individual particles in tomb wall paint and to identify their mineralogy from their spectra. This system has been used in combination with micro-Raman spectroscopy and ESEM-EDX mapping to characterize the paint, which was found to be a mixture of haematite and silicate particles, with minor amounts of calcite, carbon and magnetite particles, in a sub-micron haematite and calcite matrix. The blending of a high percentage of silicate particles into the haematite pigment is unique the tomb sample. The stucco in this tomb wall paint has finely ground carbon dispersed throughout the top layer providing a dark base for the paint layer. Changing paint mixtures and stucco composition were found to correlate with changes in paint processing techniques and building construction methods over the four hundred years of site occupation.

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14

Goodall, Rosemary Anne. "Spectroscopic studies of Maya pigments." Queensland University of Technology, 2007. http://eprints.qut.edu.au/16958/.

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The Maya of Central America developed a complex society: among their many achievements they developed a writing system, complex calendar and were prolific builders. The buildings of their large urban centres, such as Copan in Honduras, were decorated with painted stucco, moulded masks, carving and elaborate murals, using a range of coloured pigments. In this study the paints used on the buildings of Copan and some ceramic sherds have been investigated, non-destructively, using micro-Raman spectroscopy, micro-ATR infrared spectroscopy, environmental scanning electron microscopy with energy dispersive X-ray analysis (ESEM-EDX) and FTIR-ATR imaging spectroscopy. The paint samples come from four buildings and one tomb covering three time periods in the four hundred year history of Copan. The main pigment used in the red paint on these samples was identified as haematite, and the stucco as a mixture of calcite particles dispersed throughout a calcite-based lime wash stucco. The composition and physical nature of the stucco changed through time, indicating a refining of production techniques over this period. A range of minor mineral components have been identified in each of the samples including rutile, quartz, clay and carbon. The presence and proportion of these and other minerals differed in each sample, leading to unique mineral signatures for the paint from each time period. Green and grey paints have also been identified on one of the buildings, the Rosalila Temple. The green pigment was identified as a celadonite-based green earth, and the grey pigment as a mixture of carbon and muscovite. The combination of carbon and mica to create a reflective paint is a novel finding in Maya archaeology. The high spatial resolution of the micro-FTIR-ATR spectral imaging system has been used to resolve individual particles in tomb wall paint and to identify their mineralogy from their spectra. This system has been used in combination with micro-Raman spectroscopy and ESEM-EDX mapping to characterize the paint, which was found to be a mixture of haematite and silicate particles, with minor amounts of calcite, carbon and magnetite particles, in a sub-micron haematite and calcite matrix. The blending of a high percentage of silicate particles into the haematite pigment is unique the tomb sample. The stucco in this tomb wall paint has finely ground carbon dispersed throughout the top layer providing a dark base for the paint layer. Changing paint mixtures and stucco composition were found to correlate with changes in paint processing techniques and building construction methods over the four hundred years of site occupation.

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15

Brandes, Sarina. "Near-infrared spectroscopic studies of human scalp hair in a forensic context." Thesis, Queensland University of Technology, 2009. https://eprints.qut.edu.au/30399/1/Sarina_Brandes_Thesis.pdf.

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Human hair is a relatively inert biopolymer and can survive through natural disasters. It is also found as trace evidence at crime scenes. Previous studies by FTIRMicrospectroscopy and – Attenuated Total Reflectance (ATR) successfully showed that hairs can be matched and discriminated on the basis of gender, race and hair treatment, when interpreted by chemometrics. However, these spectroscopic techniques are difficult to operate at- or on-field. On the other hand, some near infrared spectroscopic (NIRS) instruments equipped with an optical probe, are portable and thus, facilitate the on- or at –field measurements for potential application directly at a crime or disaster scene. This thesis is focused on bulk hair samples, which are free of their roots, and thus, independent of potential DNA contribution for identification. It explores the building of a profile of an individual with the use of the NIRS technique on the basis of information on gender, race and treated hair, i.e. variables which can match and discriminate individuals. The complex spectra collected may be compared and interpreted with the use of chemometrics. These methods can then be used as protocol for further investigations. Water is a common substance present at forensic scenes e.g. at home in a bath, in the swimming pool; it is also common outdoors in the sea, river, dam, puddles and especially during DVI incidents at the seashore after a tsunami. For this reason, the matching and discrimination of bulk hair samples after the water immersion treatment was also explored. Through this research, it was found that Near Infrared Spectroscopy, with the use of an optical probe, has successfully matched and discriminated bulk hair samples to build a profile for the possible application to a crime or disaster scene. Through the interpretation of Chemometrics, such characteristics included Gender and Race. A novel approach was to measure the spectra not only in the usual NIR range (4000 – 7500 cm-1) but also in the Visible NIR (7500 – 12800 cm-1). This proved to be particularly useful in exploring the discrimination of differently coloured hair, e.g. naturally coloured, bleached or dyed. The NIR region is sensitive to molecular vibrations of the hair fibre structure as well as that of the dyes and damage from bleaching. But the Visible NIR region preferentially responds to the natural colourants, the melanin, which involves electronic transitions. This approach was shown to provide improved discrimination between dyed and untreated hair. This thesis is an extensive study of the application of NIRS with the aid of chemometrics, for matching and discrimination of bulk human scalp hair. The work not only indicates the strong potential of this technique in this field but also breaks new ground with the exploration of the use of the NIR and Visible NIR ranges for spectral sampling. It also develops methods for measuring spectra from hair which has been immersed in different water media (sea, river and dam)

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16

Brandes, Sarina. "Near-infrared spectroscopic studies of human scalp hair in a forensic context." Queensland University of Technology, 2009. http://eprints.qut.edu.au/30399/.

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Human hair is a relatively inert biopolymer and can survive through natural disasters. It is also found as trace evidence at crime scenes. Previous studies by FTIRMicrospectroscopy and – Attenuated Total Reflectance (ATR) successfully showed that hairs can be matched and discriminated on the basis of gender, race and hair treatment, when interpreted by chemometrics. However, these spectroscopic techniques are difficult to operate at- or on-field. On the other hand, some near infrared spectroscopic (NIRS) instruments equipped with an optical probe, are portable and thus, facilitate the on- or at –field measurements for potential application directly at a crime or disaster scene. This thesis is focused on bulk hair samples, which are free of their roots, and thus, independent of potential DNA contribution for identification. It explores the building of a profile of an individual with the use of the NIRS technique on the basis of information on gender, race and treated hair, i.e. variables which can match and discriminate individuals. The complex spectra collected may be compared and interpreted with the use of chemometrics. These methods can then be used as protocol for further investigations. Water is a common substance present at forensic scenes e.g. at home in a bath, in the swimming pool; it is also common outdoors in the sea, river, dam, puddles and especially during DVI incidents at the seashore after a tsunami. For this reason, the matching and discrimination of bulk hair samples after the water immersion treatment was also explored. Through this research, it was found that Near Infrared Spectroscopy, with the use of an optical probe, has successfully matched and discriminated bulk hair samples to build a profile for the possible application to a crime or disaster scene. Through the interpretation of Chemometrics, such characteristics included Gender and Race. A novel approach was to measure the spectra not only in the usual NIR range (4000 – 7500 cm-1) but also in the Visible NIR (7500 – 12800 cm-1). This proved to be particularly useful in exploring the discrimination of differently coloured hair, e.g. naturally coloured, bleached or dyed. The NIR region is sensitive to molecular vibrations of the hair fibre structure as well as that of the dyes and damage from bleaching. But the Visible NIR region preferentially responds to the natural colourants, the melanin, which involves electronic transitions. This approach was shown to provide improved discrimination between dyed and untreated hair. This thesis is an extensive study of the application of NIRS with the aid of chemometrics, for matching and discrimination of bulk human scalp hair. The work not only indicates the strong potential of this technique in this field but also breaks new ground with the exploration of the use of the NIR and Visible NIR ranges for spectral sampling. It also develops methods for measuring spectra from hair which has been immersed in different water media (sea, river and dam)

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17

Carter, Elizabeth Anne. "Vibrational spectroscopic studies of wool." Thesis, Queensland University of Technology, 1997.

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Fourier transfonn (FT) Raman, Raman microspectroscopy and Fourier transform infrared (FTIR) spectroscopy have been used for the structural analysis and characterisation of untreated and chemically treated wool fibres. For FT -Raman spectroscopy novel methods of sample presentation have been developed and optimised for the analysis of wool. No significant fluorescence was observed and the spectra could be obtained routinely. The stability of wool keratin to the laser source was investigated and the visual and spectroscopic signs of sample damage were established. Wool keratin was found to be extremely robust with no signs of sample degradation observed for laser powers of up to 600 m W and for exposure times of up to seven and half hours. Due to improvements in band resolution and signal-to-noise ratio, several previously unobserved spectral features have become apparent. The assignment of the Raman active vibrational modes of wool have been reviewed and updated to include these features. The infrared spectroscopic techniques of attenuated total reflectance (ATR) and photoacoustic (P A) have been used to examine shrinkproofed and mothproofed wool samples. Shrinkproofing is an oxidative chemical treatment used to selectively modifY the surface of a wool fibre. Mothproofing is a chemical treatment applied to wool for the prevention of insect attack. The ability of PAS and A TR to vary the penetration depth by varying certain instrumental parameters was used to obtain spectra of the near surface regions of these chemically treated samples. These spectra were compared with those taken with a greater penetration depth, which therefore represent more of the bulk wool sample. The PA and ATR spectra demonstrated that oxidation was restricted to the near-surface layer of wool. Extensive curve fitting of ATR spectra of untreated wool indicated that cuticle was composed of a mixed protein conformation, but was predominately that of an a.-helix. The cortex was proposed to be a mixture of both a.helical and ~-pleated sheet protein conformations. These findings were supported by PAS depth profiling results. Raman microspectroscopy was used in an extensive investigation of the molecular structure of the wool fibre. This included determining the orientation of certain functional groups within the wool fibre and the symmetry of particular vibrations. The orientation ofbonds within the wool fibre was investigated by orientating the wool fibre axis parallel and then perpendicular to the plane of polarisation of the electric vector of the incident radiation. It was experimentally determined that the majority of C=O and N-H bonds of the peptide bond of wool lie parallel to the fibre axis. Additionally, a number of the important vibrations associated with the a-helix were also found to lie parallel to the fibre axis. Further investigation into the molecular structure of wool involved determining what effect stretching the wool fibre had on bond orientation. Raman spectra of stretched and unstretched wool fibres indicated that extension altered the orientation ofthe aromatic rings, the CH2 and CH3 groups of the amino acids. Curve fitting results revealed that extension resulted in significant destruction of the a-helix structure a substantial increase in the P-pleated sheet structure. Finally, depolarisation ratios were calculated for Raman spectra. The vibrations associated with the aromatic rings of amino acids had very low ratios which indicated that the vibrations were highly symmetrical.

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18

Dewing, Henry Laurence. "Near-infrared and Raman spectroscopic studies of YBaâ†2Cuâ†3Oâ†7â†-â†x." Thesis, University of Cambridge, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.321022.

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19

Hardaway, Harvey Royston. "Spectroscopic studies of InAs/InAsSb heterostructure light-emitting diodes for the mid-infrared region." Thesis, Imperial College London, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.322199.

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20

Medina, Gerardo Juan. "Ligand isotope vibrational spectroscopic and DFT studies of Pt(II) and Cu(I) complexes." Thesis, Rhodes University, 2005. http://hdl.handle.net/10962/d1004982.

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Ligand-isotope labelling studies were performed on Zeise’s salt derivatives with pyridine N-oxide and quinoline N-oxide, their perdeuterated and O-18 isotopomers, C₂D₄ and ¹³CO, and the results of the vibrational analyses are reported. The isotopomers are modelled utilizing DFT calculations at the B3LYP level with the 6-31 G** basis set, and a pseudopotential level for the Pt atom. The calculated and observed structure and vibrational spectra correlate well. The crystal structures of [Pt(C₂2H₄)(pyO)Cl₂] and [Pt(CO)(quinO)Br₂] are reported. The frequency for the νPt-O vibration, ambiguously assigned in the literature, is here assigned unequivocally at 400 cm⁻¹. Previously observed, but inadequately described phenomena are addressed: the νN-O vibration in substituted quinoline N-oxides has been assigned previously at significantly different frequencies, depending on the nature of the substituent. This suggests that there is no specific mid-ir band associated with a high N-O character. A suitable explanation is presented for this phenomenon, showing that in low symmetry systems (eg. quinO) the N-O stretch is dispersed among several modes, whereas in high symmetry systems (eg. pyO) only a few limited modes have a high N-O character. A theoretical study of Cu(I) carbonyl compounds with macrocyclic ligands is presented. Local and global HSAB parameters applied to the donor and Cu atoms are used to explain the observed reactivities and the available spectroscopic data. Extended to [Cu(CO){H₂N(CH₂)[subscript n]NH(CH₂)[subscript m] NH₂}] BPh₄ (where n = 2, m = 2, 3 and n =3, m = 3, 4) and their -d₅ and ¹³CO isotopomers, subtle differences obtained experimentally for the CO stretching frequency in this series have been reproduced in the DFT calculations at the B3LYP level, using the 6-31 G* and 6-31 G** basis sets. Several properties (ligand pK[subscript a] values, νCO frequencies, etc.) correlate with some HSAB descriptors. Vibrational analyses are presented of Cu(I) carbonyl Schiff-base derivatives of N-Benzylidene-N’-[2-(benzyilidene-amino)-ethyl]-ethane-1,2-diamine, {2,2N3(C₆H₄R)₂}, and their -d₅ and ¹³CO isotopomers. The crystal structure of [Cu(CO){2,2N3(C₆H₅)₂}]BPh₄ is reported. From geometry optimizations and the HSAB descriptors, spectroscopic trends ([n]Cu-N and [nu]CO) are related to calculated global hardness and the Hammett substituent parameters, and are discussed in terms of σ-donation and π-backbonding of Cu- CO.

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Salsman, Jennifer Catherine. "Infrared spectroelectrochemical and spectroscopic studies of the picosecond dynamics of intramolecular reactions of ruthenium complexes /." Diss., Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 2005. http://wwwlib.umi.com/cr/ucsd/fullcit?p3189201.

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Karki, Gautam Laxmi. "Spectroscopic Ellipsometry Studies of Thin Film Si:H Materials in Photovoltaic Applications from Infrared to Ultraviolet." University of Toledo / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=toledo1451955209.

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Chen, Xi. "Infrared and Uv-Vis Spectroscopic Studies of Catalytic Reaction of Enzymes and Immobilization Enzyme on Porous Polymers." University of Akron / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=akron1428327122.

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24

Dickinson, Shirley. "Infrared spectroscopic and mass spectrometric studies of high-temperature molecules relevant to severe nuclear reactor accidents." Thesis, University of Southampton, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.255768.

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Uzarski, Joshua Robert. "Reflection Absorption Infrared Spectroscopic Studies of Surface Chemistry Relevant to Chemical and Biological Warfare Agent Defense." Diss., Virginia Tech, 2009. http://hdl.handle.net/10919/26107.

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Reflection absorption infrared spectroscopy was used as the primary analysis technique to study the interfacial chemistry of surfaces relevant to chemical and biological warfare agent defense. Many strategies utilized by the military to detect and decompose chemical and biological warfare agents involve their interaction with surfaces. However, much of the chemistry that occurs at the interface between the agents and surfaces of interest remains unknown. The surface chemistry plays an important role in efficacy of both detection and decontamination technology, and by obtaining a deeper understanding of that chemistry, researchers might be able to develop more sensitive detection devices and more effective decontamination strategies. Our efforts have focused on three different areas of surface chemistry relevant to chemical and biological warfare agent defense: 1) The development of a surface synthesis strategy to create and control the structure of antibacterial self-assembled monolayers (SAMs). Our work demonstrated a successful strategy for creating SAMs that contain long-chain quaternary ammonium groups, which were synthesized and subsequently characterized using RAIRS and X-ray photoelectron spectroscopy (XPS). 2) The determination of the surface conformation, orientation, and relative surface density of immobilized antimicrobial peptides. Our results revealed that the peptides consisted of tilted (50-60°), α-helices on the surface, regardless of solution conditions. 3) The design and construction of a new ultrahigh vacuum surface science instrument that allows for the study of gas-surface reactions with up to three gases simultaneously. 4) The study of the adsorption of chemical warfare agent simulants to silica nanoparticulate films. Our work demonstrated that the adsorbate structure was dependent on the number of hydrogen-bonding groups, and the adsorption consists of a pressure-dependent two part mechanism. The results presented here will help increase the understanding of the surface chemistry of three interfaces relevant to chemical and biological defense. Future researchers may apply the new information to develop more effective detection and decontamination strategies for chemical and biological warfare agents.
Ph. D.

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26

Huang, Haitao. "The role of adsorbed species in various electrocatalytic processes: Electrochemical and in situ infrared spectroscopic studies." Case Western Reserve University School of Graduate Studies / OhioLINK, 1992. http://rave.ohiolink.edu/etdc/view?acc_num=case1056050643.

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27

Bahng, Mi-Kyung. "High-resolution photoelectron and photoion spectroscopic studies of ammonia using two-color infrared-vacuum ultraviolet laser systems /." For electronic version search Digital dissertations database. Restricted to UC campuses. Access is free to UC campus dissertations, 2005. http://uclibs.org/PID/11984.

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Gonneau, Anaïs. "Joint optical and near-infrared spectroscopic studies of stars with X-shooter : an insight into carbon stars." Thesis, Strasbourg, 2015. http://www.theses.fr/2015STRAE023/document.

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Cette thèse nous a permis de présenter la bibliothèque spectrale x-shooter (xsl) et quelques aspects de la réduction de données. Nous avons concentré notre analyse sur un type spectral particulier, à savoir les étoiles carbonées. Jusqu'à présent, le faible nombre de bibliothèques stellaires contenant des étoiles carbonées ne permettait pas de reproduire leur diversité dans les modèles de populations stellaires. XSL nous permet de faire un pas en avant car cette collection accroit les précédentes et présente même une diversité. Une première comparaison avec des modèles hydrostatiques d’étoiles carbonées a été réalisée. La prochaine étape est de se tourner vers les modèles dynamiques qui prennent en compte les propriétés de pulsation. Pour le moment, il est mieux de moyenner nos spectres de carbonées plutôt que de les utiliser individuellement pour les applications liées a la synthèse de population. XSL regorge d’étoiles de type spectraux varies, et des analyses du même type que celle menée dans cette thèse devront être faites avant de cerner la formation et l'évolution des galaxies
In this thesis, we have developed the x-shooter spectral library and some backstage process. We have focused our analysis on one spectral type, the carbon stars. Until now, the small number of carbon stars in stellar libraries prevented the reproduction of their diversity in stellar population synthesis. With XSL, we go a step further: this collection extends the previous ones and even shows diversity. A comparison with hydrostatic carbon-rich models was done as a first pass, and the next step is now to turn to dynamical models, which take into account the pulsation properties. For now, we advise users to average our c-star spectra instead of using individual ones for stellar population synthesis applications. The X-shooter spectral library is full of stars from various spectral types, and more analysis like that in this thesis need to be done, before reaching for the galaxies

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Adams, Ellen M. "Spectroscopic Studies of Atmospherically- and Biologically-Relevant Interfaces: Lipids, Ions, and Interfacial Water Structure." The Ohio State University, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=osu1480608026126993.

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Sinyakova, Tatyana. "Experimental and theoretical studies of infrared spectroscopic signatures of key atmospheric molecules : carbon dioxide CO2 and monodeuterated methane CH3D." Thesis, Besançon, 2016. http://www.theses.fr/2016BESA2064.

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Le présent travail de thèse a porté sur l’étude expérimentale et théorique de signatures spectroscopiques de molécules atmosphériques clés: CO2 et CH3D. 11 a été divise en partie expérimentale, consacrée aux mesures a haute pression des spectres IR CO2, et a la partie théorique, a. savoir le calcul des largeurs de ligne de collision pour CH3D perturbé par divers gaz. Dans la première partie, j'ai présenté des mesures &absorption de CO2 a haute pression a température ambiance dans l'intervalle spectral 600-9650 cm (sondes dans des études d’atmosphère planétaire) pour deux raisons principales: fournit des données exactes et étendues et suivre l’évolution de effets de "line-mixing" avec des variations graduelles de pression. Dans la deuxième partie, j'ai présenté des calculs semi-classiques des coefficients d'élargissement de CH3D -N2 (-H2) en utilisant le modèle de trajectoire exacte dans les bandes v3 parallèles et perpendiculaires vs, v6 de CH3D ---N2 ainsi que dans la bande v3 parallèle de CH3D -142 pour de grands intervalles les de nombres quantiques de rotation requis pour les bases de données spectroscopiques
Present Ph.D work has focused on experimental and theoretical studying of spectroscopic signatures of key atmospheric molecules: CO2 and CH3D. It was divided into experimental part, devoted to high-pressure measurements of IR CO2 spectra, and theoretical part, namely calculation of collisional line-widths for CH3D perturbed by various gases. In the first part, I reported room-temperature high-pressure CO2 absorption measurements in the spectral interval 600-9650 cm-1 (probed in planetary atmosphere studies) with the double goals: to provide accurate and extensive data and to trace evolution of the line-mixing effects with gradual pressure variations. In the second part, I presented semi-classical calculations of CH3D-N2 and -142 line-broadening coefficients using exact trajectory model in the parallel v3 and perpendicular vs, v6 bands of CH3D-N2 as well as in the parallel v3 band of CH3D-112 for large intervals of rotational quantum numbers required for spectroscopic databases

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Driscoll, Darren Matthew. "Spectroscopic Studies of Small Molecule Adsorption and Oxidation on TiO2-Supported Coinage Metals and Zr6-based Metal-Organic Frameworks." Diss., Virginia Tech, 2019. http://hdl.handle.net/10919/100685.

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Developing a fundamental understanding of the interactions between catalytic surfaces and adsorbed molecules is imperative to the rational design of new materials for catalytic, sorption and gas separation applications. Experiments that probed the chemistry at the gas-surface interface were employed through the utilization of in situ infrared spectroscopic measurements in high vacuum conditions to allow for detailed and systematic investigations into adsorption and reactive processes. Specifically, the mechanistic details of propene epoxidation on the surface of nanoparticulate Au supported on TiO2 and dimethyl chlorophosphate (DMCP) decomposition on the surface of TiO2 aerogel-supported Cu nanoparticles were investigated. In situ infrared spectroscopy illustrates that TiO2-supported Au nanoparticles exhibit the unprecedented ability to produce the industrially relevant commodity chemical, propene oxide, through the unique adsorption configuration of propene on the surface of Au and a hydroperoxide intermediate (-OOH) in the presence of gaseous hydrogen and oxygen. Whereas, TiO2-supported Cu aerogels oxidize the organophosphate-based simulant, DMCP, into adsorbed CO at ambient environments. Through a variety of spectroscopic methods, each step in these oxidative pathways was investigated, including: adsorption, oxidation and reactivation of the supported-nanoparticle systems to develop full mechanistic pictures. Additionally, the perturbation of vibrational character of the probe molecule, CO, was employed to characterize the intrinsic µ3-hydroxyls and molecular-level defects associated with the metal-organic framework (MOF), UiO-66. The adsorption of CO onto heterogeneous surfaces effectively characterizes surfaces because the C-O bond vibrates differently depending on the nature of the surface site. Therefore, CO adsorption was used within the high vacuum environment to identify atomic-level characteristics that traditional methods of analysis cannot distinguish.
Doctor of Philosophy

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Abelard, Joshua Erold Robert. "Temperature Programmed Desorption and Infrared Spectroscopic Studies of Interfacial Hydrogen Bonds for Small Molecules Adsorbed on Silica and Within Metal Organic Frameworks." Diss., Virginia Tech, 2017. http://hdl.handle.net/10919/77660.

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Hydrogen bonds are arguably the most important reversible intermolecular forces. However, surprisingly few studies of their fundamental nature at the gas-surface interface have been performed. Our research investigated sulfur mustard (HD) adsorption by characterizing interfacial hydrogen bonding and dispersion forces for the simulant molecules 2-chloroethyl ethyl sulfide (2-CEES) and methyl salicylate on well-characterized hydroxyl-functionalized surfaces (silica and UiO-66). Our approach utilized infrared spectroscopy to study specific surface-molecule interactions and temperature-programmed desorption to measure activation energies of desorption. 2-CEES has two polar functional groups, the chloro and thioether moieties, available to accept hydrogen bonds from free surface silanol groups. Diethyl sulfide and chlorobutane were investigated to independently assess the roles of the chloro and thioester moieties in the overall adsorption mechanism and to explore the interplay between the charge transfer and electrostatic contributions to total hydrogen bond strength. The results indicate that both SiOH---Cl and SiOH---S hydrogen bonds form when 2-CEES adsorbs to silica or hydroxylated UiO-66. However, a more stable configuration in which both polar groups interact simultaneously with adjacent silanol groups likely does not form. A systemaic study of chloroalkanes revealed that dispersion forces involving the methylene units in 2-CEES contribute to nearly half of the total activation energy for desorption from silica. Methyl salicylate possesses aromatic, hydroxyl, and ester functional groups, each of which is a potential hydrogen bond acceptor. We found that uptake on silica is mainly driven by the formation of carbonyl-silanol and hydroxyl-silanol hydrogen bonds with additional contributions from weaker interactions. In an effort to learn more about the SiOH---π bond, the adsorption of simple substituted benzene derivatives on silica was investigated to probe the effects of electron withdrawing and donating substituents. Results indicate that the substituted benzene derivatives adsorb to silica via a cooperative effect involving SiOH---π hydrogen bonds and additional substituent-surface interactions. The strength of the SiOH---π bond is enhanced by electron donating groups and weakened by electron withdrawing groups.
Ph. D.

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Rudolph, Wolfram W., Dieter Fischer, and Gert Irmer. "jz Vibrational spectroscopic studies and DFT calculations on NaCH₃CO₂(aq) and CH₃COOH(aq)." Royal Society of Chemistry, 2014. https://tud.qucosa.de/id/qucosa%3A36074.

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Aqueous solutions of sodium acetate, NaCH₃CO₂, and acetic acid, CH₃COOH, were studied using Raman and infrared spectroscopy. The spectra were recorded over a large concentration range, in the terahertz region and up to 4000 cmˉ¹. In the isotropic Raman spectrum in R-format, a polarized band at 189 cmˉ¹ was assigned to the υ₁Na–O stretch of the hydrated Na⁺-ion and a shoulder at 245 cmˉ¹ to the restricted translation band, υsO–H⋯O* of the hydrated acetate ion, CH₃CO₂ˉ(aq). The CH₃CO₂ˉ(aq) and the hydrated acetic acid, CH₃COOH(aq), possess pseudo Cs symmetry. Geometrical parameters for the species in the gas phase and for CH₃CO₂ˉ(aq) and CH₃COOH(aq) are reported. Characteristic bands for CH₃CO2ˉ(aq) and CH₃COOH(aq) were assigned under the guidance of the DFT vibrational frequency calculations and discussed in detail. In aqueous NaCH₃CO₂ solutions, at high concentrations, no contact ion pairs could be detected, but instead solvent separated ion pairs were found. In LiCH₃CO₂(aq), however, contact ion pairs are formed which is indicated by the appearance of a shoulder at 939 cmˉ¹ and the shift of the symmetric stretching mode of the –CO₂ˉ group to higher wavenumbers.

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Fridgen, Travis D. "FT-infrared spectroscopic and computational studies of the matrix-isolated products formed following gas-phase electron bombardment of rare-gas/organic molecule mixtures." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape7/PQDD_0004/NQ38307.pdf.

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Kumar, Saroj. "Infrared spectroscopy : Method development and ligand binding studies." Licentiate thesis, Stockholms universitet, Institutionen för biokemi och biofysik, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-41023.

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Infrared spectroscopy detects molecular vibrations and assesses the properties of molecules and their environment. It is a powerful technique to detect ligand induced changes in biomolecules as it has distinct signals and provides different levels of structural information. An addition of a dialysis accessory to attenuated total reflection infrared spectroscopy makes this technique more universal for ligand binding studies. It facilitates to study ligand binding of substrates, activators, inhibitors and ions to macromolecules as well as effect of pH, ionic strength or denaturants on the structure of macromolecules, which play an important role in drug development. This method was tested with two proteins cyt c and calcium ATPase. We studied phosphoenol pyruvate (PEP) in different ionization states by infrared spectroscopy combined with theoretical analysis. Theoretical calculations helped to assign the bands. The infrared spectrum of labeled PEP and infrared measurement in D2O also helped in band assignment. We used the method dialysis accessory to attenuated total reflection infrared spectroscopy to investigate the binding of PEP and Mg2+ to pyruvate kinase (PK), where conformational changes of PK were revealed upon binding of PEP and Mg2+. Isotopic labeled PEP helped to assign and evaluate the infrared absorption bands. The difference spectrum of bound and free PEP indicates specific interactions between ligand and protein. The quantitative evaluation revealed that the enzyme environment has little influence on the P-O bond strengths, which are weakened by less than 3% upon binding. The carboxylate absorption bands indicate shortening of the C-O bond by as little as 1.3 pm. The binding of PEP to PK in presence of monovalent cations K+ and Na+ showed that the binding interactions are very similar.
doctoral

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36

Esteve, Agelet Lidia. "Permeation studies of PVC pipes with near infrared spectroscopy." [Ames, Iowa : Iowa State University], 2006.

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Matthews, Mary Rebecca. "Spectroscopy and Photoconductivity Studies of Intersubband Mid-Infrared Detectors." Thesis, Imperial College London, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.508793.

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Gonzalez, Eric. "Infrared spectroscopy and theoretical studies of group IV molecules." [Fort Worth, Tex.] : Texas Christian University, 2009. http://etd.tcu.edu/etdfiles/available/etd-10162009-130952/unrestricted/gonzalez.pdf.

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Chang, Chin-chi. "Magneto-optical studies of semiconductor heterostructures." Thesis, University of Oxford, 1998. http://ora.ox.ac.uk/objects/uuid:f25fb6fb-18d9-4750-8ca2-191201c27fba.

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This thesis is primarily concerned with far infrared effects in semiconductor heterostructures. These properties have been studied as a function of magnetic fields at low temperature using various optical detection techniques. Cyclotron resonance has been studied in CdTe quantum wells. The results are compared with calculations using the memory function approach, which demonstrate that there is a large reduction in the resonant coupling due to level occupancy effects. Semimetallic GaSb/InAs superlattices have been studied by cyclotron resonance experiments. In samples with low InAs/GaSb ratios (~1), a pinning between the heavy hole subbands is predicted by theory which results in a suppression of heavy hole resonance at high magnetic fields. Photoluminescence measurements on a series of ultra-high mobility GaAs/AlGaAs heterojunctions have been performed. It has been found that the modulation caused by far infrared beam is entirely dependent on the filling factors, which is understood as the Landau level coupling effects between the subbands of 2DES. A GaAs/AlGaAs coupled quantum well photodiode has been studied by photoluminescence and photocurrent under the influence of far infrared beam. An enhancement of the photocurrent in the device is observed when the infrared photons are resonant with the intersubband transition between the anti-crossing electronic subbands of the coupled quantum wells, which makes the structure a potential tuneable far infrared detector. Most of the experimental works have been modelled with a k.p theory using momentum matrix approach. The self-consistency incorporated in this model proves to be useful while dealing with semimetallic or nonintrinsic systems. These calculations offer invaluable clues to the semiconductor heterostructures investigated.

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Sethi, Tejinder Singh. "Infrared and raman studies on III-V semiconductor lattices." Thesis, King's College London (University of London), 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.243902.

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Thirunavukkuarasu, Komalavalli. "Carbon nanostructures under high pressure studied by infrared spectroscopy." kostenfrei, 2009. http://d-nb.info/997788607/34.

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Sarkkinen, H. (Hannu). "High-resolution infrared studies on deuterated monoiodoacetylene." Doctoral thesis, University of Oulu, 2004. http://urn.fi/urn:isbn:9514276159.

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Abstract This thesis deals with infrared spectroscopy investigations on the linear DCCI molecule. The high resolution spectra between 200–5200 cm-1 were measured with the Fourier transform spectrometer at the University of Oulu. The spectra were analyzed taking into account various types of resonances between rovibrational energy levels. As a result, a set of molecular constants and resonance parameters describing the rotational and vibrational energy states of the molecule were obtained. From the resulting molecular constants, together with previous results from literature for HCCI, the structure of monoiodoacetylene was calculated. In addition, eight harmonic force constants with estimated uncertainties for monoiodoacetylene were determined.

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Brown, Wendy A. "Low temperature infrared emission and absorption spectroscopy for studies of chemisorption." Thesis, University of Cambridge, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.364326.

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Marshall, Douglas Charles Alexander. "Structural and functional studies of respiratory chain proteins using infrared spectroscopy." Thesis, University College London (University of London), 2007. http://discovery.ucl.ac.uk/1446092/.

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Attenuated total reflection Fourier transform infrared (FTIR) spectroscopy in the 4000-800 cm"1 range was applied to NADH:ubiquinone oxidoreductase (complex I) and cytochrome bc complex of the respiratory electron transfer chain. High signal:noise redox difference spectra were acquired using novel electrochemical and perfusion techniques to reversibly adjust protein redox state which, where appropriate, was monitored by simultaneous UV/visible spectroscopy. Interpretation of spectra was assisted by hydrogen-deuterium exchange, 15N labelling and redox titration. Model compound data, including protonation state/redox difference spectra of histidine, flavin mononucleotide and ferredoxins, were recorded and are presented as a comprehensive 'toolkit' for assisting in acquisition and interpretation of protein IR data in general. Electrochemically-induced difference spectra of bovine and Rhodobacter capsulatus cytochrome bc complex are comparable to published perfusion data but are at significantly higher signahnoise demonstrating the functionality of the electrochemical technique. Comparison of wild-type and E295V Rba. capsulatus difference spectra resulting from haem reduction/oxidation definitively rules out Glu-295 as the principal carboxylic acid residue responsive to haem b redox change. Full redox difference spectra of Yarrowia lipolytica and bovine complex I are similar to published E. coli transmission FTIR spectra where signals in the amide I and II region were interpreted as indictors of large scale conformational change. Comparison of complex I and ferredoxin difference spectra rules out this interpretation. Signals in the presented spectra are tentatively assigned to reduced flavin and to protonation state change of one or more histidine residues. In iron-sulphur centre N2 redox difference spectra, measured in intact complex I for the first time, signals from substrate ubiquinone/ubiquinol formation are clear a putative histidine protonation change signal is also present. Perfusion induced-difference spectra, using NADH as reductant, indicate that NADH does not reduce the full complement of iron-sulphur centres and no signals indicative of large scale conformational change were present.

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Ellzy, Michael Wayne Kay Jack G. "Computational and experimental studies using absorption spectroscopy and vibrational circular dichroism /." Philadelphia, Pa. : Drexel University, 2006. http://hdl.handle.net/1860/1158.

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Harrison, Mark Anthony. "Chemisorption on Pd(110) studied by Reflection Absorption Infrared Spectroscopy." Thesis, University of Liverpool, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.280846.

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Fink, Michael Charles. "Molecular Fourier imaging correlation spectroscopy for studies of molecular diffusion /." view abstract or download file of text, 2006. http://wwwlib.umi.com/cr/uoregon/fullcit?p3211214.

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Thesis (Ph. D.)--University of Oregon, 2006.
Typescript. Includes vita and abstract. Includes bibliographical references (leaves 104-111). Also available for download via the World Wide Web; free to University of Oregon users.

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Haverd, Vanessa. "Time resolved Fourier transform infrared emission studies of gas phase kinetics and dynamics." Thesis, University of Oxford, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.270047.

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Cárdenas, Rafael. "Infrared studies on the spectra and structures of novel carbon molecules." Fort Worth, Tex. : Texas Christian University, 2007. http://etd.tcu.edu/etdfiles/available/etd-12062007-092327/unrestricted/Cardenas.pdf.

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France, Joanne. "FTIR studies of CO absorbed on supported Au, AuPt and CuPt catalysts." Thesis, University of Reading, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.295053.

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Dissertations / Theses on the topic 'Infrared spectroscopic studies'

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