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Relevant bibliographies by topics / 030606 Structural Chemistry and Spectroscopy

Academic literature on the topic '030606 Structural Chemistry and Spectroscopy'

Author: Grafiati

Published: 10 December 2022

Last updated: 29 January 2023

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Journal articles on the topic "030606 Structural Chemistry and Spectroscopy"

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Marek, Radex, and Antonin Lycka. "15N NMR Spectroscopy in Structural Analysis." Current Organic Chemistry 6, no. 1 (January 1, 2002): 35–66. http://dx.doi.org/10.2174/1385272023374643.

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Morrish, Allan H. "M�ssbauer spectroscopy as used in structural chemistry." Structural Chemistry 2, no. 3-4 (1991): (3)211—(14)222. http://dx.doi.org/10.1007/bf00672217.

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Strokov, I. I., K. S. Lebedev, and B. G. Derendyaev. "Structural data representation and search for structural analogs in molecular spectroscopy databases." Journal of Structural Chemistry 37, no. 6 (November 1996): 954–62. http://dx.doi.org/10.1007/bf02439081.

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Zemčik, Tomáš. "Mössbauer spectroscopy and structural analysis of solids." Fresenius' Journal of Analytical Chemistry 349, no. 1-3 (January 1994): 26–31. http://dx.doi.org/10.1007/bf00323219.

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MORRISH, A. H. "ChemInform Abstract: Moessbauer Spectroscopy as Used in Structural Chemistry." ChemInform 22, no. 32 (August 22, 2010): no. http://dx.doi.org/10.1002/chin.199132330.

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Spangler, Lee H. "STRUCTURAL INFORMATION FROM METHYL INTERNAL ROTATION SPECTROSCOPY." Annual Review of Physical Chemistry 48, no. 1 (October 1997): 481–510. http://dx.doi.org/10.1146/annurev.physchem.48.1.481.

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Wang, Guangshun. "Structural Biology of Antimicrobial Peptides by NMR Spectroscopy." Current Organic Chemistry 10, no. 5 (March 1, 2006): 569–81. http://dx.doi.org/10.2174/138527206776055259.

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SETO, Haruo. "Structural studies of natural products by NMR spectroscopy." Journal of Synthetic Organic Chemistry, Japan 45, no. 8 (1987): 729–44. http://dx.doi.org/10.5059/yukigoseikyokaishi.45.729.

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Grindley, T. Bruce, and Chandra Wickramage. "Structural Assignments of Ethylidene Acetals by NMR Spectroscopy." Journal of Carbohydrate Chemistry 4, no. 2 (June 1985): 171–92. http://dx.doi.org/10.1080/07328308508058830.

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10

Stemmler, Timothy, James E. Penner-Hahn, and Paul Knochel. "Structural characterization of organocopper reagents by EXAFS spectroscopy." Journal of the American Chemical Society 115, no. 1 (January 1993): 348–50. http://dx.doi.org/10.1021/ja00054a052.

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Dissertations / Theses on the topic "030606 Structural Chemistry and Spectroscopy"

1

Sinnamon, Brendan Francis. "Application of FT-IR spectroscopy to the study of Langmuir and Langmuir-Blodgett films of vinyl octadecanoate." Thesis, University of Queensland, 1996.

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Momot, Konstantin I. "Studies of Nuclear Magnetic Relaxation Processes in Paramagnetic Metalloporphyrin Complexes." Thesis, University of Arizona, 1998. https://eprints.qut.edu.au/127462/1/Momot_PhDthesis_1998.pdf.

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Temperature dependence of Nuclear Magnetic Resonance (NMR) chemical shifts and longitudinal and transverse relaxation times (T1 and T2) was studied for the pyrrole protons in a number of six-coordinate S=1/2 iron(III) tetraphenylporphyrin (TPP) and tetramesitylporphyrin (TMP) complexes in the temperature range 190---310 K. In all complexes, temperature behavior of the chemical shifts and relaxation times is consistent with the presence of a low spin - high spin exchange caused by the dissociation of one axial ligand. In symmetric sterically hindered complexes, cyclic exchange induced by the synchronous rotation of axial ligands is also present. In all complexes, T2s are considerably shorter than T1s. Relaxation times in the TMP complexes are generally longer than corresponding values for the TPP complexes. Estimate of the electronic T1 is given and mechanisms of nuclear relaxation are discussed. The rate of NOE buildup for a pair of pyrrole protons in [TMPFe(2-MeImH)2]+ was measured; it is consistent with the Stokes rotational correlation time. A method is proposed to predict the detectability and optimum detection conditions of NOE between a pair of structurally rigid protons in similar complexes. Contrary to previous studies, no NOE is detected between pyrrole protons of two unsymmetrically substituted bis-N-methylimidazole Fe(III) TPP complexes. Two NMR approaches were utilized to measure the rate constant of axial ligand rotation in the TMP complex. Saturation transfer measurements yield overestimated rate constant. The measurement based on the temperature dependence of the T2s (ΔH‡ = 48 ± 1 kJ/mol, ΔS‡ = -10 ± 6 J/K  mol) is consistent with previous studies. Modified MM2 potentials were also used to study the rotation of axial ligands in [TMPFe(1,2-Me2Im)2]+ and [TPPFe(1-MeIm)2]+. Adiabatic potential energy surfaces (PES) for rotation of axial ligands were constructed for both complexes. Synchronous rotation of the axial ligands (ΔH‡ = 48 kJ/mol) is highly preferable in the TMP complex. For the TPP complex, the enthalpy barriers to synchronous and asynchronous rotation are 3.3 and 5.4 kJ/mol, respectively. The relationship between the orientation of axial ligands, distortion of metallo¬porphy¬rin core from planarity, and the bulkiness of axial ligands and porphyrin substituents is discussed.

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Conrad, Andrew Ryan. "Rotational Spectroscopy of Biomolecules." Kent State University / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=kent1309478136.

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Rhodes, C. J. "Structural studies of organic and organosilicon free radicals by ESR spectroscopy." Thesis, University of Sussex, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.370439.

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Sangha, Satindra P. "Kinetic, equilibrium and structural studies on imidodithiodiphosphinates and hydroxyoximes." Thesis, University of Warwick, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.340963.

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Li, Yan 1978. "Structural studies of carbon storage regulator, CsrA, from Escherichia coli by NMR spectroscopy." Thesis, McGill University, 2004. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=81358.

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CsrA of E. coli is a global regulatory RNA binding protein with a putative KH domain. My thesis work has been focused on characterization of the CsrA protein and its interactions with RNA by NMR spectroscopy. Gel filtration and PFG-NMR diffusion experiments indicate that CsrA primarily exists in oligomerized form, while acidic pH favors the formation of a dimer. The NMR structural characterization was carried out with the dimer form of CsrA. The CsrA subunit consists of five anti-parallel beta-sheets and one alpha-helix with a flexible C-terminus. The dimer is formed by sharing beta-sheets. Interactions of CsrA with RNA have been monitored by NMR. Upon titration with a 15-mer RNA (CACACGGAUUGUGUG), a complex was formed in slow exchange on the NMR timescale and gave rise to a large conformational change in the CsrA structure. The three-dimensional structure and the binding titration provide new insights into the regulatory mechanism.

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Gucinski, Ashley Christine. "Gas Phase Structural Studies of Peptide Fragment Ions: Structural Insights into Mass Spectrometry Fragmentation Mechanisms." Diss., The University of Arizona, 2011. http://hdl.handle.net/10150/202766.

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This dissertation presents extensive structural studies of gas-phase peptide fragment ions, with a specific focus on b₂⁺ ions. Fragment ion structures can provide important insights into peptide fragmentation mechanisms. Based on the structures formed, information about the preference of competing b ion formation pathways can be obtained. b₂⁺ ion structures are of interest because of their large relative abundances in MS/MS spectra, which are difficult to predict. Prior to this work, only a few b₂⁺ ion structures were determined; these systems featured only aliphatic residues and all formed oxazolones. The work presented herein examines the influence of basic, acidic, and backbone-attached sidechains on peptide fragmentation mechanisms, as revealed by the resulting b₂⁺ fragment ion structure(s) formed. Specifically, the structures of several histidine, aspartic acid, and proline-containing b₂⁺ ions are determined by using action IRMPD spectroscopy, fragment ion HDX, and DFT calculations. The structures of a series of histidine analogue-containing b₂⁺ ions reveal that the location and availability of the pi-nitrogen is essential for diketopiperazine formation. The histidine sidechain bulk or strain interferes with the complete trans-cis isomerization required for diketopiperazine formation, so the oxazolone structure is also present. Xxx- Pro b₂⁺ ions favor oxazolone formation with aliphatic N-terminal residues. HP favors the diketopiperazine, combining the histidine effect and the proline cis conformation propensity. For Xxx-Asp b₂⁺ ions, aspartic acid significantly influences b₂⁺ ion structure only with an N-terminal histidine or lysine; both HD and KD form a mixture of oxazolone, anhydride, and diketopiperazine structures, presenting the first spectroscopic evidence for the anhydride b₂⁺ion structure. The HA and AH b₂⁺ ions feature the same structures, but HP and PH do not, showing that residue position matters. Additionally, while relative intensities and HDX rates featured some fluctuation, peptide precursor composition differences did not alter the mixture of b₂⁺ ion structures formed for a given b₂⁺ ion. To complement existing gas-phase structural methods, the utility of a new technique, QCID-HDX-IRMPD, was applied to m/z 552.28 from YAGFL-OH. Both the standard b₅⁺ fragment ion and an isobaric non-C-terminal water loss ion are present. Without separation of these isomers, MS/MS spectral interpretation would be complicated.

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Perera, Rehani Shinuka. "Determining the Structural Dynamics and Topology of Canonical HOLIN-S05 Using EPR Spectroscopy." Miami University / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=miami1591797430542798.

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Maciejewski, Mark William. "Structural characterization of compact peptides from staphylococcal nuclease by circular dichroism and nuclear magnetic resonance spectroscopy /." The Ohio State University, 1996. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487936356160363.

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Gao, Min. "Structural and Dynamic Studies of Supramolecular Assemblies by Solid State NMR Spectroscopy." The Ohio State University, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=osu1385135235.

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Books on the topic "030606 Structural Chemistry and Spectroscopy"

1

NMR explained: Simplified theory and applications for organic chemistry and structural biology. Hoboken, N.J: John Wiley, 2007.

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Spaeth, Johann-Martin. Structural Analysis of Point Defects in Solids: An Introduction to Multiple Magnetic Resonance Spectroscopy. Berlin, Heidelberg: Springer Berlin Heidelberg, 1992.

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Jacobsen, Neil E. NMR spectroscopy explained: Simplified theory, applications and examples for organic chemistry and structural biology. Hoboken, NJ: Wiley-Interscience, 2007.

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Li, Wai-Kee, Hung Kay Lee, Dennis Kee Pui Ng, Yu-San Cheung, Kendrew Kin Wah Mak, and Thomas Chung Wai Mak. Problems in Structural Inorganic Chemistry. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198823902.001.0001.

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The First Edition of this book, which appeared in 2013, serves as a problem text for Part I (Fundamentals of Chemical Bonding) and Part II (Symmetry in Chemistry) of the book Advanced Structural Inorganic Chemistry published by Oxford University Press in 2008. A Chinese edition was published by Peking University Press in August in the same year. Since then the authors have received much feedback from users and reviewers, which prompted them to prepare a Second Edition for students ranging from freshmen to senior undergraduates who aspire to attend graduate school after finishing their first degree in Chemistry. Four new chapters are added to this expanded Second Edition, which now contains over 400 problems and their solutions. The topics covered in 13 chapters follow the sequence: electronic states and configurations of atoms and molecules, introductory quantum chemistry, atomic orbitals, hybrid orbitals, molecular symmetry, molecular geometry and bonding, crystal field theory, molecular orbital theory, vibrational spectroscopy, crystal structure, transition metal chemistry, metal clusters: bonding and reactivity, and bioinorganic chemistry. The problems collected in this volume originate from examination papers and take-home assignments that have been part of the teaching program conducted by senior authors at The Chinese University of Hong Kong over nearly a half-century. Whenever appropriate, source references in the chemical literature are given for readers who wish to delve deeper into the subject. Eight Appendices and a Bibliography listing 157 reference books are provided to students and teachers who wish to look up comprehensive presentations of specific topics.

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Jacobsen, Neil E. NMR Spectroscopy Explained: Simplified Theory, Applications and Examples for Organic Chemistry and Structural Biology. Wiley & Sons, Incorporated, John, 2007.

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Jacobsen, Neil E. NMR Spectroscopy Explained: Simplified Theory, Applications and Examples for Organic Chemistry and Structural Biology. Wiley-Interscience, 2007.

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Jacobsen, Neil E. NMR Spectroscopy Explained: Simplified Theory, Applications and Examples for Organic Chemistry and Structural Biology. Wiley & Sons, Incorporated, John, 2007.

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Perspectives on Solid State NMR in Biology (Focus on Structural Biology). Springer, 2001.

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Graupner, R., and F. Hauke. Functionalization of single-walled carbon nanotubes: Chemistry and characterization. Edited by A. V. Narlikar and Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533046.013.16.

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This article examines the chemical functionalization and structural alteration of single-walled carbon nanotubes (SWCNTs). It describes the covalent functionalization of the SWCNT framework that is the covalent attachment of functional entities onto the CNT scaffold. In particular, it considers the chemical modification and reactivity of SWCNTs in the context of the reactivity of graphite and fullerenes. It also discusses the defect and sidewall functionalization of SWCNTs, along with various techniques used in the characterization ofSWCNTs upon functionalization, namely: thermogravimetric analysis, spectroscopic techniques such as UV-Vis-NIR spectroscopy and Raman spectroscopy, and microscopic techniques like transmission electron microscopy, atomic force microscopy and scanning tunnelling microscopy.

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Book chapters on the topic "030606 Structural Chemistry and Spectroscopy"

1

Kraack, Jan Philip. "Ultrafast structural molecular dynamics investigated with 2D infrared spectroscopy methods." In Topics in Current Chemistry Collections, 113–205. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-030-02478-9_4.

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Pecul, Magdalena, and Wojciech Dzwolak. "Electronic Circular Dichroism Spectroscopy in Structural Analysis of Biomolecular Systems." In Challenges and Advances in Computational Chemistry and Physics, 161–77. Dordrecht: Springer Netherlands, 2013. http://dx.doi.org/10.1007/978-94-007-7832-0_6.

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Cramer, Stephen P., and Keith O. Hodgson. "X-Ray Absorption Spectroscopy: A New Structural Method and Its Applications to Bioinorganic Chemistry." In Progress in Inorganic Chemistry, 1–39. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470166260.ch1.

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Kaczor, Agnieszka, and Marta Pilarczyk. "Structural and Spatial Analysis of Carotenoids in a Single Cell Monitored by Raman Spectroscopy." In Challenges and Advances in Computational Chemistry and Physics, 309–26. Dordrecht: Springer Netherlands, 2013. http://dx.doi.org/10.1007/978-94-007-7832-0_11.

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Connor, Megan C., and Ginger V. Shultz. "Chapter 8. Problem Solving Using NMR and IR Spectroscopy for Structural Characterization in Organic Chemistry." In Problems and Problem Solving in Chemistry Education, 166–98. Cambridge: Royal Society of Chemistry, 2021. http://dx.doi.org/10.1039/9781839163586-00166.

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Friedrich, J., and D. Haarer. "Structural Relaxation Processes in Polymers and Glasses as Studied by High Resolution Optical Spectroscopy." In Physic and Chemistry of Materials with Low-Dimensional Structures, 149–98. Dordrecht: Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4650-7_4.

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Goulon, J., M. Loos, P. Friant, and M. Ruiz-Lopez. "Structural Applications of X-ray Absorption Spectroscopy (Exafs and Xanes) in Coordination Chemistry." In Chemical Crystallography with Pulsed Neutrons and Synchroton X-rays, 247–93. Dordrecht: Springer Netherlands, 1988. http://dx.doi.org/10.1007/978-94-009-4027-7_12.

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Sebban, Muriel, Laure Guilhaudis, and Hassan Oulyadi. "Spectroscopic Advances in Structural Lithium Chemistry: Diffusion-Ordered Spectroscopy and Solid-State NMR." In Lithium Compounds in Organic Synthesis, 85–122. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2014. http://dx.doi.org/10.1002/9783527667512.ch4.

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Hyatt, Neil C., Rick J. Short, Russell J. Hand, William E. Lee, Francis Livens, John M. Charnock, and R. L. Bilsborrow. "The Structural Chemistry of Molybdenum in Model High Level Nuclear Waste Glasses, Investigated by MO K-Edge X-Ray Absorption Spectroscopy." In Ceramic Transactions Series, 179–87. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2012. http://dx.doi.org/10.1002/9781118408438.ch17.

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Li, Wai-Kee, Hung Kay Lee, Dennis Kee Pui Ng, Yu-San Cheung, Kendrew Kin Wah Mak, and Thomas Chung Wai Mak. "Vibrational Spectroscopy." In Problems in Structural Inorganic Chemistry, 250–73. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198823902.003.0009.

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Conference papers on the topic "030606 Structural Chemistry and Spectroscopy"

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Huse, Nils, Hana Cho, Matthew L. Strader, Tae Kyu Kim, and Robert W. Schoenlein. "Organometallic Chemistry in Solutions Investigated with Time-resolved X-ray Spectroscopy." In International Conference on Ultrafast Structural Dynamics. Washington, D.C.: OSA, 2012. http://dx.doi.org/10.1364/icusd.2012.iw2d.2.

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Gawelda, W., V. T. Pham, A. El Nahhas, S. L. Johnson, D. Grolimund, M. Kaiser, R. Abela, M. Chergui, and C. Bressler. "Ultrafast x-ray spectroscopy for structural dynamics studies in chemistry and biology." In The International Conference on Coherent and Nonlinear Optics, edited by Sergey A. Tikhomirov, Thomas Udem, Valery Yudin, Maxim Pshenichnikov, and Oleg M. Sarkisov. SPIE, 2007. http://dx.doi.org/10.1117/12.752388.

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Kaliteevskaya, E. N., T. K. Razumova, and Andrew N. Tarnovskiy. "Stepwise structural rearrangement of dicarbocyanines induced by photoexcitation." In ICONO '98: Laser Spectroscopy and Optical Diagnostics--Novel Trends and Applications in Laser Chemistry, Biophysics, and Biomedicine, edited by Andrey Y. Chikishev, Victor N. Zadkov, and Alexei M. Zheltikov. SPIE, 1999. http://dx.doi.org/10.1117/12.340015.

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Mauney, Daniel, Michael Duncan, and Jonathan Mosley. "STRUCTURAL ISOMERIZATION OF THE GAS PHASE 2-NORBORNYL CATION REVEALED WITH INFRARED SPECTROSCOPY AND COMPUTATIONAL CHEMISTRY." In 69th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2014. http://dx.doi.org/10.15278/isms.2014.tg10.

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Kabanov, Vladimir V. "Spherical structural resonances self-localized in a nonlinear medium." In ICONO '98: Laser Spectroscopy and Optical Diagnostics--Novel Trends and Applications in Laser Chemistry, Biophysics, and Biomedicine, edited by Sergei S. Chesnokov, Valerii P. Kandidov, and Nikolai I. Koroteev. SPIE, 1999. http://dx.doi.org/10.1117/12.340063.

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Maccone, P., G. Boccaletti, S. Petricci, and S. Radice. "A Very Effective Stabilizer for Perfluoropolyether Lubricants." In World Tribology Congress III. ASMEDC, 2005. http://dx.doi.org/10.1115/wtc2005-64186.

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A new stabilizer for fluorinated lubricants, either oils or greases, was developed stemming from the chemistry of perfluoropolyethers. The additive shows good efficiency in improving the stability of perfluoropolyether oils at very high temperatures in presence of metals and under oxidative environments, extending thus the life of the formulated lubricants. Some specific tests were carried out in order to assess performances in applications. Furthermore, as a first approach, grazing infrared reflection-absorption spectroscopy was used as a probe for studying structural and topological issues relative to additive-surface interactions.

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Chen, Heng, Young S. Lee, Mehmet Kurt, D. Michael McFarland, Lawrence A. Bergman, and Alexander F. Vakakis. "Experimental System Identification of the Vibro-Impact Dynamics Towards Structural Health Monitoring and Damage Detection." In ASME 2013 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/detc2013-13534.

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We perform nonlinear system identification (NSI) on the acceleration signals that were experimentally measured at ten, almost evenly spaced positions along a cantilever beam undergoing vibro-impacts between two rigid stops with clearances. The NSI methodology is based on the correspondence between analytical and empirical slow-flow dynamics, with the first step requiring empirical mode decomposition (EMD) analysis of the measured time series leading to sets of intrinsic modal oscillators (IMOs) governing the vibro-impact dynamics at different time scales. By comparing the spatiotemporal variations of the nonlinear modal interactions (and hence the IMOs), we examine how vibro-impacts influence the low- and high-frequency modes in global and local senses. In applications of the NSI results to structural health monitoring and damage detection (SHM / DD), we calculate typical measures such as the modal assurance criterion (MAC) and the coordinate modal assurance criterion (COMAC) by extracting information about the mode shape functions from the spatiotemporal IMO solutions. Whereas the MAC provides a global aspect of damage occurrence (i.e., which modes are more affected by induced defects), the COMAC can narrow down the damage locations (i.e., where in the structure defects exist that yield low correlation values in specific modes). Finally, we discuss the use of the 2-dimensional correlation spectroscopy technique to SHM / DD, which is frequently used in optical chemistry areas. With the spatiotemporal IMOs the 2-D correlation intensity for the linear beam is proportional to the product of the two mode shape functions at the respective positions; hence any deviations from that may indicate the occurrence and locations of damage in the structure.

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Bešlo, D., M. Molnar, D. Agić, S. Roca, and B. Lučić. "THE PREDICTION ACCURACY OF 1H AND 13C NMR CHEMICAL SHIFTS OF COUMARIN DERIVATIVES BY CHEMO/BIOINFORMATICS METHODS." In 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac, 2021. http://dx.doi.org/10.46793/iccbi21.422b.

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In plant biochemistry and physiology, coumarins are known as antioxidants, enzyme inhibitors and precursors of toxic substances. Nuclear magnetic resonance (NMR) spectra are primary sources of molecular structural data. NMR provides detailed information about the local environment of the atom which can be used to determine the atomic connectivity, stereochemistry, and molecular conformation. For many years the molecular structure has been determined by NMR spectroscopy and chemical shifts are determined manually with the help of computer programs. However, recent progress in computational chemistry and chemo/bioinformatics opened the possibility for the prediction of chemical shifts (especially those of 1H and 13C nuclei) of new chemicals. We analyzed the accuracy of three available chemoinformatics methods developed for the prediction of 1H and 13C chemical shifts based on deep neural networks CASCADE [1], an older prediction method based on classical neural networks NMRshiftDB [2,3], and group-contribution method in ChemDraw [4]. The mean absolute errors (MAEs) in the prediction of NMR shifts of four newly synthesized coumarins [5] by CASCADE, NMRshiftDB and ChemDraw are (respectively) 0.39, 0.65 and 0.32 ppm for 1H, and 1.5, 6.5 and 2.3 ppm for 13C atoms, shoving relatively big differences between these prediction methods.

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