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Academic literature on the topic 'CH Stretch Infrared Spectrum'

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Published: 6 September 2023

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Journal articles on the topic "CH Stretch Infrared Spectrum"

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Loh, Zoë M., Rosemary L. Wilson, Duncan A. Wild, Evan J. Bieske, and Mark S. Gordon. "Structures of F - -(CH4)n and Cl - -(CH4)n (n = 1,2) Anion Clusters Elucidated through Ab Initio Calculations and Infrared Spectra." Australian Journal of Chemistry 57, no. 12 (2004): 1157. http://dx.doi.org/10.1071/ch04149.

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Ab initio calculations are performed at the MP2/aug-cc-pVTZ level for F−-CH4 and Cl−-CH4, to show that the dimers have C3v symmetry with the CH4 sub-unit attached to the halide anion by a single hydrogen bond. This geometry is consistent with infrared spectra of F−-CH4 and Cl−-CH4 recorded in the CH-stretch region. The calculations also indicate substantial anharmonicity in the H-bonded CH stretch of F−-CH4. Infrared spectra of the F−-(CH4)2 and Cl−-(CH4)2 trimer clusters are consistent with structures that have two equivalent CH4 sub-units H-bonded to the halide core. Additional bands in the F−-(CH4)2 spectrum are assigned as transitions to CH4 bending overtone and combination levels, gaining infrared intensity from Fermi interaction with the H-bonded CH stretch.
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Hsu, Kuo-Hsiang, Yu-Hsuan Huang, Yuan-Pern Lee, Meng Huang, Terry A. Miller, and Anne B. McCoy. "Manifestations of Torsion-CH Stretch Coupling in the Infrared Spectrum of CH3OO." Journal of Physical Chemistry A 120, no. 27 (March 16, 2016): 4827–37. http://dx.doi.org/10.1021/acs.jpca.5b12334.

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Jagod, Mary-Frances, Charles M. Gabrys, Matthias Rösslein, Dairene Uy, and Takeshi Oka. "Infrared spectrum of CH3+ involving high rovibrationai levels." Canadian Journal of Physics 72, no. 11-12 (November 1, 1994): 1192–99. http://dx.doi.org/10.1139/p94-153.

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An extensive search of carbo-ion spectra in the infrared region from 3300 cm−1 to 2900 cm−1 has revealed many spectral lines of CH3+, the most fundamental hydrocarbon cation. Out of over 1000 spectral lines that were identified as due to CH3+from their plasma chemical behaviors and linewidths, 356 lines have been assigned to the CH stretch ν3 fundamental band. Most of the remaining lines are thought to belong to the hot bands ν2 + ν3 − ν2 and ν3 + ν4 − ν4. Their analysis was found to be difficult because of the large Coriolis interaction and the near degeneracy of ν2 and ν4. A series of spectral lines has been assigned to the ν3 + ν4 − ν4 band. The rovibrational temperature of CH3+ in the plasma has been determined from relative intensities of the spectral lines.
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Chen, Zaijun, Theodor W. Hänsch, and Nathalie Picqué. "Mid-infrared feed-forward dual-comb spectroscopy." Proceedings of the National Academy of Sciences 116, no. 9 (February 12, 2019): 3454–59. http://dx.doi.org/10.1073/pnas.1819082116.

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Mid-infrared high-resolution spectroscopy has proven an invaluable tool for the study of the structure and dynamics of molecules in the gas phase. The advent of frequency combs advances the frontiers of precise molecular spectroscopy. Here we demonstrate, in the important 3-µm spectral region of the fundamental CH stretch in molecules, dual-comb spectroscopy with experimental coherence times between the combs that exceed half an hour. Mid-infrared Fourier transform spectroscopy using two frequency combs with self-calibration of the frequency scale, negligible contribution of the instrumental line shape to the spectral profiles, high signal-to-noise ratio, and broad spectral bandwidth opens up opportunities for precision spectroscopy of small molecules. Highly multiplexed metrology of line shapes may be envisioned.
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BLAKE, THOMAS A., PAUL L. GASSMAN, and NEAL B. GALLAGHER. "DETECTION AND CLASSIFICATION OF ORGANIC AND ORGANOPHOSPHORUS ANALYTES ON SOIL FROM REFLECTION-ABSORPTION SPECTROSCOPY." International Journal of High Speed Electronics and Systems 18, no. 02 (June 2008): 319–36. http://dx.doi.org/10.1142/s0129156408005370.

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Principal Components Analysis (PCA) is a common anomaly detection tool that was used in this work to detect organic and organophosphate analytes on soils using mid-infrared reflection-absorption spectroscopy. Detection is hindered by large variability in sample-to-sample soil reflectivity that is due to the random nature of the soil particle packing. Extended multiplicative scatter correction (EMSC) and Savitzky-Golay derivative preprocessing were examined as methods to reduce this variability and enhance detection capability. Second derivative preprocessing provided results that were at least as good as EMSC for detection and the simplicity of the derivative methodology makes it an attractive preprocessing approach. Typically, PCA is applied to all spectral channels and results from detection events are interrogated to identify a potential cause. In this work, PCA models were developed for specific wavenumber ranges corresponding to functional group frequencies with the objective of providing some classification capability. It was found that detection of CH 2, CH 3 and P = O stretching bands was possible; however, results for a – CH 2 scissors band was less encouraging and detection of O – H stretch, – C – C – skeletal stretch, and PO – C stretch modes was poor. Some limited classification capability may be possible, but it would be difficult to make a unique assignment of the analytes present using the strategies studied.
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Parker, Stewart F., Emilie J. Revill-Hivet, Daniel W. Nye, and Matthias J. Gutmann. "Structure and vibrational spectroscopy of lithium and potassium methanesulfonates." Royal Society Open Science 7, no. 7 (July 2020): 200776. http://dx.doi.org/10.1098/rsos.200776.

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In this work, we have determined the structures of lithium methanesulfonate, Li(CH 3 SO 3 ), and potassium methanesulfonate, K(CH 3 SO 3 ), and analysed their vibrational spectra. The lithium salt crystallizes in the monoclinic space group C 2/ m with two formula units in the primitive cell. The potassium salt is more complex, crystallizing in I 4/ m with 12 formula units in the primitive cell. The lithium ion is fourfold coordinated in a distorted tetrahedron, while the potassium salt exhibits three types of coordination: six-, seven- and ninefold. Vibrational spectroscopy of the compounds (including the 6 Li and 7 Li isotopomers) confirms that the correlation previously found, that in the infrared spectra there is a clear distinction between coordinated and not coordinated forms of the methanesulfonate ion, is also valid here. The lithium salt shows a clear splitting of the asymmetric S–O stretch mode, indicating a bonding interaction, while there is no splitting in the spectrum of the potassium salt, consistent with a purely ionic material.
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Bahri, Syaiful, Yuli Ambarwati, Lina Marlina, Vera Fitriani, and Sutopo Hadi. "The Attractant Bioactivity Test of Semi-Polar Fraction of the Datuan Stem Bark (Ficus vasculosa Wall. Ex Miq) against Warehouse Pest (Sitophilus oryzae L.)." Journal of Pure and Applied Microbiology 15, no. 4 (October 4, 2021): 2125–35. http://dx.doi.org/10.22207/jpam.15.4.35.

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Bioactive isolation was performed on the stem bark of Datuan (Ficus vasculosa Wall. Ex Miq), and extraction was carried out via the maceration method using acetone as a solvent. Furthermore, an attractant bioactivity test was conducted on acetone extract, A-G fraction, and composition of the isolates. The separation and purification via column chromatography produced a D8.3.5.7 fraction in the form of needle crystal of about 50 mg, at a melting point of 136°C–138.7°C. Thin-layer chromatography (TLC) analysis showed a single spot at an Rf value of 0.57 (n-hexane eluent: ethyl acetate 7:3), 0.36 (DCM eluent), and 0.24 (CHCl3 eluent). The isolated compounds were identified using infrared and UV–Vis spectrophotometry, as well as mass spectrometry. The characterization of the infrared spectrum of the isolated compound showed a strong OH goo band at 3461 cm-1 region and the absorption band at 2936.25 cm-1 exhibited a stretch of CH alkanes. These two bands are supported by the vibration at 1378.47 and 1462.55 cm-1 for CH absorption of methyl and methylene. The absorption band in the 1622 cm-1 region showed a stretch of conjugated C=C double bond, which is supported by absorption at 918.96 and 966.22 cm-1 as C–H alkene. The UV–Vis spectrophotometry showed absorption at λmax 263.97 nm A = 0.483, which was the result of electronic transition π → π*, and at λ 331.0 nm A = 0.274, which was an electronic result of n → π*. Meanwhile, identification via mass spectrometry that produces isolate has a molecular weight of 414.1 m/e with the formula C29H50O. Therefore, the bioactivity test results on compound D8.3.5.7 had an attractant activity of 71.67% against warehouse pests (Sitophilus oryzae L.) and an interest index of 0.63.
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Mustarichie, Resmi, and Dudi Runadi. "Isolation and identification of flavonoids from avocado leaves (Persea americana Mill)." Asian Journal of Pharmaceutical Research and Development 9, no. 6 (December 14, 2021): 34–40. http://dx.doi.org/10.22270/ajprd.v9i6.1035.

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Leaves of avocado (Persea americana Mill) contains bioactive compounds that can act as natural antioxidants. This study was conducted to isolate and identify the flavonoid compounds of avocado leaves. Research stages includes maceration, fractionation, thin-layer chromatography analysis, isolation and purification of compounds also identification of isolates in two-dimensional thin-layer chromatography and by using three different types of solvents. Isolates were identified using ultraviolet-visible spectrophotometry and infrared spectrophotometry. From the results obtained one isolate FA6 showed a single compound. Based on the results by testing the purity of isolates using two-dimensional thin-layer chromatography and by using three different types of solvents, isolates FA6 is a pure compound. Identification by using ray-visible spectrophotometry FA6 isolates showed maximum wavelength at 280.6 nm and 342.0 nm on bands II and on band I. Infrared spectrum ofisolate FA6 showed aromatic OH groups, aliphatic CH, C = O stretching, C = C aromatic, and C-O-C stretch. From the results obtained isolates FA6 is a class of flavonoids group flavones or flavonol (3-OH substitional).
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Korn, Joseph A., Daniel P. Tabor, Edwin L. Sibert, and Timothy S. Zwier. "Conformation-specific spectroscopy of alkyl benzyl radicals: Effects of a radical center on the CH stretch infrared spectrum of an alkyl chain." Journal of Chemical Physics 145, no. 12 (September 28, 2016): 124314. http://dx.doi.org/10.1063/1.4963227.

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Cheng, Tao, Alessandro Fortunelli, and William A. Goddard. "Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics." Proceedings of the National Academy of Sciences 116, no. 16 (March 13, 2019): 7718–22. http://dx.doi.org/10.1073/pnas.1821709116.

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Electrocatalysis provides a powerful means to selectively transform molecules, but a serious impediment in making rapid progress is the lack of a molecular-based understanding of the reactive mechanisms or intermediates at the electrode–electrolyte interface (EEI). Recent experimental techniques have been developed for operando identification of reaction intermediates using surface infrared (IR) and Raman spectroscopy. However, large noises in the experimental spectrum pose great challenges in resolving the atomistic structures of reactive intermediates. To provide an interpretation of these experimental studies and target for additional studies, we report the results from quantum mechanics molecular dynamics (QM-MD) with explicit consideration of solvent, electrode–electrolyte interface, and applied potential at 298 K, which conceptually resemble the operando experimental condition, leading to a prototype of operando QM-MD (o-QM-MD). With o-QM-MD, we characterize 22 possible reactive intermediates in carbon dioxide reduction reactions (CO2RRs). Furthermore, we report the vibrational density of states (v-DoSs) of these intermediates from two-phase thermodynamic (2PT) analysis. Accordingly, we identify important intermediates such as chemisorbed CO2 (b-CO2), *HOC-COH, *C-CH, and *C-COH in our o-QM-MD likely to explain the experimental spectrum. Indeed, we assign the experimental peak at 1,191 cm−1 to the mode of C-O stretch in *HOC-COH predicted at 1,189 cm−1 and the experimental peak at 1,584 cm−1 to the mode of C-C stretch in *C-COD predicted at 1,581 cm−1. Interestingly, we find that surface ketene (*C=C=O), arising from *HOC-COH dehydration, also shows signals at around 1,584 cm−1, which indicates a nonelectrochemical pathway of hydrocarbon formation at low overpotential and high pH conditions.
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Dissertations / Theses on the topic "CH Stretch Infrared Spectrum"

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Athokpam, Bijyalaxmi. "Theoretical Investigation of H-Bonded O-H Vibrations, H-Atom Transfer and C-H Vibrations via Empirical Valence Bond and Local Mode Based Models." Thesis, 2017. http://etd.iisc.ac.in/handle/2005/4211.

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In this thesis, I have presented my work on properties of hydrogen(H) bonded systems, H-atom transfer reaction in solution and molecular vibrational spectra through theoretical inves-tigations. The studies are based on two simple models namely, the Empirical Valence Bond (EVB) model and the local-mode based description of vibrations. Chapter 1 is an introduc-tion to these theoretical models. I also briefly introduce the systems investigated along with the model used. Using a EVB based approach, H-bonded O-H vibrations and H atom abstrac-tion reaction by CN radical from ethanol in solution are studied, while a local mode based approach is used for analysing the gas-phase C-H stretch infra-red spectrum of napthalene. A brief description of the contents of the following chapters is presented below. In Chapter 2, I present our work on the quantum effect of H-motion on H-bonding properties. An EVB based model based on a symmetric O-H···O type of H-bonded system is used for the study. Here I discuss the details of the two-diabatic state model used and the subsequent quantization along one dimensional H-atom motion which is parametric in the donor-acceptor distance. The vibrational states so obtained from the quantization are used to analyse various H-bonding properties such as bond-length, frequency shift and isotope effect. An analysis of the secondary geometric isotope effect (SGIE) using an extension of the two-state model is also presented. The role of bending motion on the H-bond properties are also discussed. Chapter 3 of the thesis presents our work where we have analysed the correlation of H-bond strength with isotopic fractionation based on the same two-state model. The relative contribution of O-H stretch and bend vibrations, tunneling splitting and SGIE are considered in the analysis. In Chapter 4 I present our work on the intensity variation associated with O-H stretch vibration involved in a O-H···O type of H-bonded system. Extending the model from Chapter 2 with a Mecke function-based dipole moment the transition intensity is computed. An anal-ysis of variation in fundamental and overtone intensities with H-bond strength and isotope effect (including SGIE) on fundamental intensity are discussed. A study of the trend of these transition intensities due to variation of Mecke parameters of the dipole moment function is also discussed in this chapter. Chapter 5 discusses our work on H-atom abstraction reaction of the CN radical with ethanol in solution based on an EVB model approach coupled with molecular dynamics simulations. A two-state EVB model is used to define the reaction system and the details of the reaction-system models are described. The reaction system in solvated H2O and CHCl3 and the dynamics of the H-abstraction are analysed in terms of the energy profile and post-transition state energetics. An analysis of solvent involvement in the processes for the two solvents are also presented. Our study on the C-H stretch infrared region of Napthalene employing a local-mode normal-model based approach is presented in Chapter 6. Using a curvilinear coordinate framework to set up the vibrational Hamiltonian, the calculated spectra is presented. The details of this Hamiltonian and the use of its eigenstates to describe the coupled states that make up the spectral bands are presented in this chapter. Chapter 7 briefly summarize the works undertaken and highlight the important results obtained from our studies.
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Book chapters on the topic "CH Stretch Infrared Spectrum"

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"The Fourier Transform Absorption Spectrum of CH[sub(3)]OH." In Microwave, Infrared, and Laser Transitions of Methanol Atlas of Assigned Lines from 0 to 1258 cm-1, 379–534. CRC Press, 2018. http://dx.doi.org/10.1201/9781351074650-14.

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Poole, Robert K., and Uldis Kalnenieks. "Introduction to light absorption: visible and ultraviolet spectra." In Spectrophotometry and Spectrofluorimetry. Oxford University Press, 2000. http://dx.doi.org/10.1093/oso/9780199638130.003.0005.

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Light is a form of electromagnetic radiation, usually a mixture of waves having different wavelengths. The wavelength of light, expressed by the symbol λ, is defined as the distance between two crests (or troughs) of a wave, measured in the direction of its progression. The unit used is the nanometre (nm, 10-9 m). Light that the human eye can sense is called visible light. Each colour that we perceive corresponds to a certain wavelength band in the 400-700 nm region. Spectrophotometry in its biochemical applications is generally concerned with the ultraviolet (UV, 185-400 nm), visible (400-700 nm) and infrared (700-15 000 nm) regions of the electromagnetic radiation spectrum, the former two being most common in laboratory practice. The wavelength of light is inversely related to its energy (E), according to the equation: . . . E = ch/ λ . . . where c denotes the speed of light, and h is Planck’s constant. UV radiation, therefore, has greater energy than the visible, and visible radiation has greater energy than the infrared. Light of certain wavelengths can be selectively absorbed by a substance according to its molecular structure. Absorption of light energy occurs when the incident photon carries energy equal to the difference in energy between two allowed states of the valency electrons, the photon promoting the transition of an electron from the lower to the higher energy state. Thus biochemical spectrophotometry may be referred to as electronic absorption spectroscopy. The excited electrons afterwards lose energy by the process of heat radiation, and return to the initial ground state. An absorption spectrum is obtained by successively changing the wavelength of monochromatic light falling on the substance, and recording the change of light absorption. Spectra are presented by plotting the wavelengths (generally nm or μm) on the abscissa and the degree of absorption (transmittance or absorbance) on the ordinate. For more information on the theory of light absorption, see Brown (1) and Chapters 2, 3 and 4. The most widespread use of UV and visible spectroscopy in biochemistry is in the quantitative determination of absorbing species (chromophores), known as spectrophotometry.
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Conference papers on the topic "CH Stretch Infrared Spectrum"

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Sibert, Edwin, and Peter Bernath. "A LOCAL MODE STUDY OF PSEUDOROTATIONAL EFFECTS IN THE INFRARED SPECTRA OF THE SCISSOR AND CH STRETCH VIBRATIONS OF CYCLOPENTANE." In 2022 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2022. http://dx.doi.org/10.15278/isms.2022.tf02.

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Sibert, Edwin, Daniel Tabor, Timothy Zwier, and Joseph Korn. "CONFORMATION-SPECIFIC SPECTROSCOPY OF ALKYL BENZYL RADICALS: EFFECTS OF A RADICAL CENTER ON THE CH STRETCH INFRARED SPECTRA OF ALKYL CHAINS." In 71st International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2016. http://dx.doi.org/10.15278/isms.2016.rj02.

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van den Driesche, Sander, Christoph Haiden, Wojciech Witarski, and Michael J. Vellekoop. "Mid-infrared CH 2 -stretch ratio sensor for suspended mammalian cells." In SPIE Microtechnologies, edited by Ulrich Schmid, José Luis Sánchez-Rojas, and Monika Leester-Schaedel. SPIE, 2011. http://dx.doi.org/10.1117/12.886446.

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Daniels, DeAunna, Peter Chen, and Thresa Wells. "ANALYSIS OF THE METHANE CH STRETCH OVERTONE USING INFRARED HIGH RESOLUTION COHERENT TWO DIMENSIONAL SPECTROSCOPY." In 2022 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2022. http://dx.doi.org/10.15278/isms.2022.ff07.

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Douberly, Gary, Edwin Sibert, Daniel Tabor, and Christopher Moradi. "INFRARED LASER SPECTROSCOPY OF THE n-PROPYL AND i-PROPYL RADICALS IN HELIUM DROPLETS: SIGNIFICANT BEND-STRETCH COUPLING REVEALED IN THE CH STRETCH REGION." In 71st International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2016. http://dx.doi.org/10.15278/isms.2016.rf11.

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Chan, Ya-Chu, and David Nesbitt. "HIGH-RESOLUTION INFRARED SPECTROSCOPY OF GAS-PHASE CYCLOBUTYL RADICAL IN THE α-CH STRETCH REGION: STRUCTURAL AND DYNAMICAL INSIGHTS." In 2022 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2022. http://dx.doi.org/10.15278/isms.2022.tn01.

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Scrape, Preston, David Nesbitt, Daniel Lesko, and Andrew Kortyna. "SUB-DOPPLER INFRARED SPECTROSCOPY OF JET COOLED HCCL DIRADICAL: THE CH STRETCH AND VIBRATIONAL COUPLING IN THE GROUND ELECTRONIC STATE." In 73rd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2018. http://dx.doi.org/10.15278/isms.2018.wd01.

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Cox, D. M., M. R. Zakin, R. O. Brickman, D. J. Trevor, K. C. Reichmann, and A. Kaldor. "Infrared photodissociation spectroscopy of unsupported metal clusters and metal cluster complexes." In International Laser Science Conference. Washington, D.C.: Optica Publishing Group, 1986. http://dx.doi.org/10.1364/ils.1986.fn2.

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The recent development of a general source to produce gas phase metal clusters using laser vaporization combined with mass selective detection techniques has enabled new studies of the fundamental chemical and physical properties of clusters as a function of their size. In our laboratory we have developed and applied a variety of experimental techniques to measure ionization thresholds, magnetic moments, and gas phase reactivities of metal clusters. We now report the first observation of infrared laser-induced dissociation (IR-LID) of metal cluster–adsorbate complexes in a molecular beam. Specifically, using a high-power pulsed CO2 laser as the infrared source, we have measured the IR-LID spectrum for the iron clusters containing chemisorbed methanol as a function of the number of iron atoms for a known number of chemisorbed molecules. For clusters which have chemisorbed only one methanol, strong IR adsorption is observed near 985 and 1075cm−1, adsorptions presently assigned to the C–O stretch of chemisorbed methoxy radical and bridging hydrogen, respectively, i.e., the methanol is dissociatively chemisorbed. Both the feasibility and potential utility of IR-LID for characterizing metal cluster–adsorbate interactions have been demonstrated. The method is generally applicable to any cluster or cluster-adsorbate system dependent only on the availability of appropriate high-power IR laser sources.
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Cox, D. M., M. R. Zakin, R. O. Brickman, D. J. Trevor, K. C. Reichmann, and A. Kaldor. "Infrared photodissociation spectroscopy of unsupported metal clusters and metal cluster complexes." In OSA Annual Meeting. Washington, D.C.: Optica Publishing Group, 1986. http://dx.doi.org/10.1364/oam.1986.fn2.

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The recent development of a general source to produce gas phase metal clusters using laser vaporization combined with mass selective detection techniques has enabled new studies of the fundamental chemical and physical properties of clusters as a function of their size. In our laboratory we have developed and applied a variety of experimental techniques to measure ionization thresholds, magnetic moments, and gas phase reactivities of metal clusters. We now report the first observation of infrared laser-induced dissociation (IR-LID) of metal cluster-adsorbate complexes in a molecular beam. Specifically, using a high-power pulsed CO2 laser as the infrared source, we have measured the IR-LID spectrum for the iron clusters containing chemisorbed methanol as a function of the number of iron atoms for a known number of chemisorbed molecules. For clusters which have chemisorbed only one methanol, strong IR adsorption is observed near 985 and 1075 cm-1, adsorptions presently assigned to the C-O stretch of chemisorbed methoxy radical and bridging hydrogen, respectively, i.e., the methanol is dissociatively chemisorbed. Both the feasibility and potential utility of IR-LID for characterizing metal cluster-adsorbate interactions have been demonstrated. The method is generally applicable to any cluster or cluster-adsorbate system dependent only on the availability of appropriate high-power IR laser sources.
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