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Journal articles on the topic 'Structural Chemistry and Spectroscopy'

Author: Grafiati

Published: 4 June 2021

Last updated: 19 February 2023

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1

Larsson, Lena, Hugh St C. O'neill, and Hans Annersten. "Crystal chemistry of synthetic hercynite (FeAl2O4) from XRD structural refinements and Mössbauer spectroscopy." European Journal of Mineralogy 6, no. 1 (February 4, 1994): 39–52. http://dx.doi.org/10.1127/ejm/6/1/0039.

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2

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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3

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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4

Lettow, Maike, Márkó Grabarics, Eike Mucha, Daniel A. Thomas, Łukasz Polewski, Joanna Freyse, Jörg Rademann, Gerard Meijer, Gert von Helden, and Kevin Pagel. "IR action spectroscopy of glycosaminoglycan oligosaccharides." Analytical and Bioanalytical Chemistry 412, no. 3 (December 18, 2019): 533–37. http://dx.doi.org/10.1007/s00216-019-02327-7.

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AbstractGlycosaminoglycans (GAGs) are a physio- and pharmacologically highly relevant class of complex saccharides, possessing a linear sequence and strongly acidic character. Their repetitive linear core makes them seem structurally simple at first glance, yet differences in sulfation and epimerization lead to an enormous structural diversity with only a few GAGs having been successfully characterized to date. Recent infrared action spectroscopic experiments on sulfated mono- and disaccharide ions show great promise. Here, we assess the potential of two types of gas-phase action spectroscopy approaches in the range from 1000 to 1800 cm−1 for the structural analysis of complex GAG oligosaccharides. Synthetic tetra- and pentasaccharides were chosen as model compounds for this benchmark study. Utilizing infrared multiple photon dissociation action spectroscopy at room temperature, diagnostic bands are largely unresolved. In contrast, cryogenic infrared action spectroscopy of ions trapped in helium nanodroplets yields resolved infrared spectra with diagnostic features for monosaccharide composition and sulfation pattern. The analysis of GAGs could therefore significantly benefit from expanding the conventional MS-based toolkit with gas-phase cryogenic IR spectroscopy.

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5

Kositzki, Ramona, Stefan Mebs, Nils Schuth, Nils Leidel, Lennart Schwartz, Michael Karnahl, Florian Wittkamp, et al. "Electronic and molecular structure relations in diiron compounds mimicking the [FeFe]-hydrogenase active site studied by X-ray spectroscopy and quantum chemistry." Dalton Transactions 46, no. 37 (2017): 12544–57. http://dx.doi.org/10.1039/c7dt02720f.

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6

George, Graham N., Ingrid J. Pickering, Hugh H. Harris, and Eileen Y. Yu. "Structural insights in bioinorganic chemistry from X-ray absorption spectroscopy." Journal of Inorganic Biochemistry 96, no. 1 (July 2003): 37. http://dx.doi.org/10.1016/s0162-0134(03)80467-1.

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7

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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8

Vincent, Kylie A. "Triggered infrared spectroscopy for investigating metalloprotein chemistry." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 368, no. 1924 (August 13, 2010): 3713–31. http://dx.doi.org/10.1098/rsta.2010.0055.

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Recent developments in infrared (IR) spectroscopic time resolution, sensitivity and sample manipulation make this technique a powerful addition to the suite of complementary approaches for the study of time-resolved chemistry at metal centres within proteins. Application of IR spectroscopy to proteins has often targeted the amide bands as probes for gross structural change. This article focuses on the possibilities arising from recent IR technical developments for studies that monitor localized vibrational oscillators in proteins—native or exogenous ligands such as NO, CO, SCN − or CN − , or genetically or chemically introduced probes with IR-active vibrations. These report on the electronic and coordination state of metals, the kinetics, intermediates and reaction pathways of ligand release, hydrogen-bonding interactions between the protein and IR probe, and the electrostatic character of sites in a protein. Metalloprotein reactions can be triggered by light/dark transitions, an electrochemical step, a change in solute composition or equilibration with a new gas atmosphere, and spectra can be obtained over a range of time domains as far as the sub-picosecond level. We can expect to see IR spectroscopy exploited, alongside other spectroscopies, and crystallography, to elucidate reactions of a wide range of metalloprotein chemistry with relevance to cell metabolism, health and energy catalysis.

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9

Fuchs, Yves, Andreas Ertl, John M. Hughes, Stefan Prowatke, Franz Brandstätter, and Ralf Schuster. "Dumortierite from the Gfohl unit, Lower Austria: chemistry, structure, and infra-red spectroscopy." European Journal of Mineralogy 17, no. 1 (March 3, 2005): 173–83. http://dx.doi.org/10.1127/0935-1221/2005/0017-0173.

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10

Bonhommeau, Sébastien. "Special Issue on “Raman Spectroscopy for Chemical and Structural Characterization in Biology”." International Journal of Molecular Sciences 23, no. 19 (October 4, 2022): 11795. http://dx.doi.org/10.3390/ijms231911795.

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11

Marques, M. P. M., and L. A. E. Batista de Carvalho. "Vibrational spectroscopy studies on linear polyamines." Biochemical Society Transactions 35, no. 2 (March 20, 2007): 374–80. http://dx.doi.org/10.1042/bst0350374.

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Vibrational spectroscopy [both Raman and INS (inelastic neutron scattering)], coupled to quantum mechanical calculations, was used in order to perform a thorough structural analysis of linear polyamines and polynuclear polyamine metal chelates [e.g. with Pt(II) and Pd(II)] with potential anticancer activity. The complementarity of the Raman and INS spectroscopies was exploited in order to gain a better knowledge of the conformational behaviour of these systems. Moreover, the conjugation of the experimental spectroscopic data to the theoretical results allows us to obtain valuable information on the structural preferences of this kind of system, which may lead to the establishment of SARs (structure–activity relationships) ruling their biological activity. Some of the most significant results obtained by the ‘Molecular Physical-Chemistry’ Research Group of the University of Coimbra (Portugal) are reviewed here.

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12

Bala, Muhammad, Ebrahim Kadwa, and Holger Friedrich. "Structural Identification of Products from the Chloromethylation of Salicylaldehyde." Synlett 30, no. 01 (November 26, 2018): 44–48. http://dx.doi.org/10.1055/s-0037-1610334.

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In the functionalization of salicylaldehyde to give 5-(chloromethyl)salicylaldehyde, two byproducts [5-(hydroxymethyl)salicylaldehyde and 5,5′-methylenebis(salicylaldehyde)] were also isolated. Detailed characterizations and structural analyses of all three products by single-crystal X-ray diffraction, multinuclear NMR spectroscopy, high-resolution mass spectrometry, and IR spectroscopic techniques are presented and discussed. A strategy is presented for the preferential isolation of the two byproducts through column chromatography.

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13

Petit, S., and A. Decarreau. "Hydrothermal (200°C) synthesis and crystal chemistry of iron-rich kaolinites." Clay Minerals 25, no. 2 (June 1990): 181–96. http://dx.doi.org/10.1180/claymin.1990.025.2.04.

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Abstract:In order to study Al-Fe substitution, Fe-kaolinites were synthesized at 200°C from glasses (Si/(Al + Fe) = 1) with varying Fe content. XRD and IR spectroscopy showed that kaolinites with increasing Fe contents could be synthesized, and Mössbauer spectroscopy indicated that the iron is strictly ferric. Chemical analyses (STEM) of kaolinite particles determined up to almost 7% Fe2O3, which probably does not represent a structural limit. The effect of Fe3+ content is evident on growth kinetics and particle size of kaolinites, both decreasing with % Fe2O3. However, it is not possible to establish a general correlation between Fe content and percentage of structural defects. Acccording to IR spectroscopy, some synthesized Fe-rich kaolinites can have relatively good crystallinity.

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14

Lunardi, Andressa, Camila Nunes Cechin, Ernesto Schulz Lang, Roberta Cargnelutti, Nahum Ramirez Pineda, Paulo Cesar Piquini, Robert Alan Burrow, Sailer Santos dos Santos, Tanize Bortolotto, and Bárbara Tirloni. "Organically templated zinc selenite compounds: synthesis, structural chemistry and DFT calculations." New Journal of Chemistry 44, no. 17 (2020): 6699–703. http://dx.doi.org/10.1039/d0nj00343c.

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The first examples of organically templated zinc selenite compounds containing closed-frameworks have been synthesized via solvothermal processes and characterized by spectroscopy, crystallographic methods and DFT calculations.

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15

Kozioł, Agata, Kamila Środa-Pomianek, Agata Górniak, Agnieszka Wikiera, Konrad Cyprych, and Magdalena Malik. "Structural Determination of Pectins by Spectroscopy Methods." Coatings 12, no. 4 (April 18, 2022): 546. http://dx.doi.org/10.3390/coatings12040546.

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Plant polysaccharides include pectins, which are responsible for an important role in plant physiology and are part of the plant cell wall. These compounds are known as gelling and stabilizing agents, which are widely used in the food industry. The scientific literature lacks precise information on the spectroscopy of apple pectin and citrus pectin. Therefore, the aim of this work was to test and compare the physicochemical properties of these compounds. The curves of FT-IR, NMR, ESI-MS, and thermogravimetric analysis (TGA) of pectin samples were measured and discussed. The analysis of the spectroscopic results confirms that the isolated pectins using various enzymes (xylanase and cellulase) have a structure similar to the commercially available pectin (PectaSol-C), with a noticeable change in morphology. These characteristics are helpful for further basic research and application.

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16

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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17

Burrows, Cynthia J., Jiaxiang Huang, Shu Wang, Hyun Jae Kim, Gerald J. Meyer, Kirk Schanze, T. Randall Lee, et al. "Confronting Racism in Chemistry Journals." Journal of the American Society for Mass Spectrometry 31, no. 7 (June 19, 2020): 1321–23. http://dx.doi.org/10.1021/jasms.0c00230.

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18

Sparkman, O. "GC/MS in clinical chemistry." Journal of the American Society for Mass Spectrometry 12, no. 1 (January 2001): 127–29. http://dx.doi.org/10.1016/s1044-0305(00)00205-1.

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19

Sunshine, Irving. "Analytical methods in forensic chemistry." Journal of the American Society for Mass Spectrometry 4, no. 4 (April 1993): 363. http://dx.doi.org/10.1016/1044-0305(93)85060-b.

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20

McLafferty, Fred W. "Mass spectrometry and analytical chemistry." Journal of the American Society for Mass Spectrometry 6, no. 11 (November 1995): 993–94. http://dx.doi.org/10.1016/1044-0305(95)00586-2.

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21

Wood, Troy D. "Mass Spectrometry in Polymer Chemistry." Journal of The American Society for Mass Spectrometry 23, no. 11 (August 11, 2012): 2048. http://dx.doi.org/10.1007/s13361-012-0460-5.

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22

Zaki, Zenat M., Sawsan S. Haggag, and Mohamed El-Shabasy. "Structural Chemistry of Some Imidazole Complexes." Spectroscopy Letters 28, no. 3 (April 1995): 489–501. http://dx.doi.org/10.1080/00387019508009895.

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23

Micallef, Duncan, Liana Vella-Zarb, and Ulrich Baisch. "Exploring the Structural Chemistry of Pyrophosphoramides: N,N′,N″,N‴-Tetraisopropylpyrophosphoramide." Chemistry 3, no. 1 (January 28, 2021): 149–63. http://dx.doi.org/10.3390/chemistry3010013.

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N,N′,N″,N‴-Tetraisopropylpyrophosphoramide 1 is a pyrophosphoramide with documented butyrylcholinesterase inhibition, a property shared with the more widely studied octamethylphosphoramide (Schradan). Unlike Schradan, 1 is a solid at room temperature making it one of a few known pyrophosphoramide solids. The crystal structure of 1 was determined by single-crystal X-ray diffraction and compared with that of other previously described solid pyrophosphoramides. The pyrophosphoramide discussed in this study was synthesised by reacting iso-propyl amine with pyrophosphoryl tetrachloride under anhydrous conditions. A unique supramolecular motif was observed when compared with previously published pyrophosphoramide structures having two different intermolecular hydrogen bonding synthons. Furthermore, the potential of a wider variety of supramolecular structures in which similar pyrophosphoramides can crystallise was recognised. Proton (1H) and Phosphorus 31 (31P) Nuclear Magnetic Resonance (NMR) spectroscopy, infrared (IR) spectroscopy, mass spectrometry (MS) were carried out to complete the analysis of the compound.

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24

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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25

Rabus, Jordan M., Daniel R. Simmons, Philippe Maître, and Benjamin J. Bythell. "Deprotonated carbohydrate anion fragmentation chemistry: structural evidence from tandem mass spectrometry, infra-red spectroscopy, and theory." Physical Chemistry Chemical Physics 20, no. 44 (2018): 27897–909. http://dx.doi.org/10.1039/c8cp02620c.

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We investigate the gas-phase structures and fragmentation chemistry of deprotonated carbohydrate anions using combined tandem mass spectrometry, infrared spectroscopy, regioselective labelling, and theory.

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26

A.J.B. "Structural Methods in Inorganic Chemistry, 2nd edition." Journal of Molecular Structure 269, no. 3-4 (June 1992): 375. http://dx.doi.org/10.1016/0022-2860(92)85009-6.

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27

Nibbering, Erik T. J., Henk Fidder, and Ehud Pines. "ULTRAFAST CHEMISTRY: Using Time-Resolved Vibrational Spectroscopy for Interrogation of Structural Dynamics." Annual Review of Physical Chemistry 56, no. 1 (May 5, 2005): 337–67. http://dx.doi.org/10.1146/annurev.physchem.56.092503.141314.

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28

Godfrey, Peter D., and Don McNaughton. "Structural studies of aromatic carboxylic acids via computational chemistry and microwave spectroscopy." Journal of Chemical Physics 138, no. 2 (January 14, 2013): 024303. http://dx.doi.org/10.1063/1.4773347.

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29

BAUMSTARK, A. L., and D. W. BOYKIN. "ChemInform Abstract: 17O NMR Spectroscopy: Applications to Structural Problems in Organic Chemistry." ChemInform 22, no. 51 (August 22, 2010): no. http://dx.doi.org/10.1002/chin.199151373.

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30

Lu, Yao, Yong-Chao Lu, Hong-Qin Hu, Feng-Jin Xie, Xian-Yong Wei, and Xing Fan. "Structural Characterization of Lignin and Its Degradation Products with Spectroscopic Methods." Journal of Spectroscopy 2017 (2017): 1–15. http://dx.doi.org/10.1155/2017/8951658.

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Lignin is highly branched phenolic polymer and accounts 15–30% by weight of lignocellulosic biomass (LCBM). The acceptable molecular structure of lignin is composed with three main constituents linked by different linkages. However, the structure of lignin varies significantly according to the type of LCBM, and the composition of lignin strongly depends on the degradation process. Thus, the elucidation of structural features of lignin is important for the utilization of lignin in high efficient ways. Up to date, degradation of lignin with destructive methods is the main path for the analysis of molecular structure of lignin. Spectroscopic techniques can provide qualitative and quantitative information on functional groups and linkages of constituents in lignin as well as the degradation products. In this review, recent progresses on lignin degradation were presented and compared. Various spectroscopic methods, such as ultraviolet spectroscopy, Fourier-transformed infrared spectroscopy, Raman spectroscopy, and nuclear magnetic resonance (NMR) spectroscopy, for the characterization of structural and compositional features of lignin were summarized. Various NMR techniques, such as 1H, 13C, 19F, and 31P, as well as 2D NMR, were highlighted for the comprehensive investigation of lignin structure. Quantitative 13C NMR and various 2D NMR techniques provide both qualitative and quantitative results on the detailed lignin structure and composition produced from various processes which proved to be ideal methods in practice.

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31

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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32

Bythell, Benjamin J., Maha T. Abutokaikah, Ashley R. Wagoner, Shanshan Guan, and Jordan M. Rabus. "Cationized Carbohydrate Gas-Phase Fragmentation Chemistry." Journal of The American Society for Mass Spectrometry 28, no. 4 (November 28, 2016): 688–703. http://dx.doi.org/10.1007/s13361-016-1530-x.

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33

Li, Xiaolei, and Edmond Hoffmann. "Ion chemistry of deprotonated phenylthiocarbamyl-phenylalanine." Journal of the American Society for Mass Spectrometry 8, no. 10 (October 1997): 1078–84. http://dx.doi.org/10.1016/s1044-0305(97)00154-2.

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34

Johnson, Chris E., Ronald J. Smernik, Thomas G. Siccama, David K. Kiemle, Zhihong Xu, and Daniel J. Vogt. "Using 13C nuclear magnetic resonance spectroscopy for the study of northern hardwood tissues." Canadian Journal of Forest Research 35, no. 8 (August 1, 2005): 1821–31. http://dx.doi.org/10.1139/x05-122.

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Nuclear magnetic resonance (NMR) spectroscopy is a useful tool for examining the structural chemistry of natural organic matter. The use of cross-polarization and magic-angle spinning to study 13C functionality (CPMAS 13C NMR) is convenient, but not always quantitative. We used various 13C NMR techniques to examine the structural chemistry of bark and wood of sugar maple (Acer saccharum Marsh.), American beech (Fagus grandifolia Ehrh.), and yellow birch (Betula alleghaniensis Britt.). Spin counting experiments showed that 87%97% of the 13C in the samples was observable by CPMAS 13C NMR. A comparison of CPMAS and Bloch decay experiments revealed few differences in spectral properties. Together, these results suggest that CPMAS 13C NMR is quantitative for these tissues. We observed little variation in the structural chemistry of wood, either among samples of the same species or among species. Within-species variations in bark chemistry were greater than in wood, probably because of variations in environmental conditions. However, we observed no significant differences in bark chemistry among the species. Bark and wood chemistry differed significantly, with the bark spectra displaying greater contributions from lignin, suberin, waxes, and resins. Hardwood spectra differ from softwood spectra in the aromatic C regions because of the contribution of syringyl units to hardwood lignin. Hardwood bark appears to contain less tannins than softwood bark. Together, the quantitative and qualitative features of CPMAS 13C NMR spectra are useful for studying the ecology of living and detrital wood and bark.

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35

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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36

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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37

Sułowska, Justyna, Dominika Madej, Bartłomiej Pokrzywka, Magdalena Szumera, and Andrzej Kruk. "Structural and Optical Properties of Pure and Sulfur-Doped Silicate–Phosphate Glass." Molecules 26, no. 11 (May 28, 2021): 3263. http://dx.doi.org/10.3390/molecules26113263.

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A series of silicate–phosphate glass materials from the SiO2-P2O5-K2O-MgO system (pure and doped with sulfur ions) were synthesized by melting raw material mixtures that contained activated carbon as a reducer. The bulk composition of glass was confirmed with X-ray fluorescence spectroscopy. The homogeneity of the glass was confirmed through elemental mapping at the microstructural level with scanning electron microscopy combined with an analysis of the microregions with energy-dispersive X-ray spectroscopy. The structural and optical properties of the glass were studied by using spectroscopic techniques. The infrared spectroscopy studies that were conducted showed that the addition of sulfur caused changes in the silicate–phosphate networks, as they became more polymerized, which was likely related to the accumulation of potassium near the sulfur ions. By using irradiation with an optical parametric oscillator (OPO) nanosecond laser system operating at the second harmonic wavelength, the glass samples emitted a wide spectrum of luminescence, peaking at about 700 nm when excited by UV light (210–280 nm). The influence of the glass composition and the laser-processing parameters on the emission characteristics is presented and discussed. This work also referred to the density, molar volume, and theoretical optical basicity of pure and sulfur-doped glass.

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38

Tasheva, Donka, and Sonya Zareva. "Tert-butyl esters of 2,3-diaryl-3-arylaminopropanoic acids - stereoselective synthesis, isolation, spectroscopic and structural elucidation." Polish Journal of Chemical Technology 13, no. 3 (January 1, 2011): 12–17. http://dx.doi.org/10.2478/v10026-011-0030-9.

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Tert-butyl esters of 2,3-diaryl-3-arylaminopropanoic acids - stereoselective synthesis, isolation, spectroscopic and structural elucidation A series of seven substituted tert-butyl esters of 2,3-diaryl-3-arylaminopropanoic acids has been synthesized, isolated, spectroscopically and structurally elucidated. An influence of the substituents on the spectroscopic characteristics and conformations is discussed using the data of the linear-polarized IR- (IR-LD), UV-spectroscopy and 1H-NMR. Theoretical quantum chemical calculations are carried out, with a view to explaining and supporting the experimental optical properties and the electronic structure. The stereoselective synthesis of the corresponding diastereoisomers is optimized, thus giving good yields (62-72%) and purity of the compounds

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39

Gosselin, Jaimie L., and Peter M. Weber. "Rydberg Fingerprint Spectroscopy: A New Spectroscopic Tool with Local and Global Structural Sensitivity." Journal of Physical Chemistry A 109, no. 22 (June 2005): 4899–904. http://dx.doi.org/10.1021/jp0503866.

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40

Guan, Shanshan, Jordan M. Rabus, Philippe Maître, and Benjamin J. Bythell. "Gas-Phase Dissociation Chemistry of Deprotonated RGD." Journal of the American Society for Mass Spectrometry 32, no. 1 (April 8, 2020): 55–63. http://dx.doi.org/10.1021/jasms.0c00074.

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41

Mernea, Maria, Roxana Ștefania Ulăreanu, Dana Cucu, Jasim Hafedh Al-Saedi, Cristian-Emilian Pop, Sergiu Fendrihan, Giorgiana Diana Carmen Anghelescu, and Dan Florin Mihăilescu. "Epithelial Sodium Channel Inhibition by Amiloride Addressed with THz Spectroscopy and Molecular Modeling." Molecules 27, no. 10 (May 19, 2022): 3271. http://dx.doi.org/10.3390/molecules27103271.

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THz spectroscopy is important for the study of ion channels because it directly addresses the low frequency collective motions relevant for their function. Here we used THz spectroscopy to investigate the inhibition of the epithelial sodium channel (ENaC) by its specific blocker, amiloride. Experiments were performed on A6 cells’ suspensions, which are cells overexpressing ENaC derived from Xenopus laevis kidney. THz spectra were investigated with or without amiloride. When ENaC was inhibited by amiloride, a substantial increase in THz absorption was noticed. Molecular modeling methods were used to explain the observed spectroscopic differences. THz spectra were simulated using the structural models of ENaC and ENaC—amiloride complexes built here. The agreement between the experiment and the simulations allowed us to validate the structural models and to describe the amiloride dynamics inside the channel pore. The amiloride binding site validated using THz spectroscopy agrees with previous mutagenesis studies. Altogether, our results show that THz spectroscopy can be successfully used to discriminate between native and inhibited ENaC channels and to characterize the dynamics of channels in the presence of their specific antagonist.

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42

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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43

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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44

Ferrow, Embaie A., L. Rhine Wallenberg, and Dan Holtstam. "Crystal chemistry and defect structure of ekmanite: new data from transmission electron microscopy and MÖssbauer spectroscopy." European Journal of Mineralogy 11, no. 2 (April 19, 1999): 299–308. http://dx.doi.org/10.1127/ejm/11/2/0299.

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45

Al-Farhan, Khalid, Ismail Warad, Saud Al-Resayes, Moustafa Fouda, and Mohamed Ghazzali. "Synthesis, structural chemistry and antimicrobial activity of −(−) borneol derivative." Open Chemistry 8, no. 5 (October 1, 2010): 1127–33. http://dx.doi.org/10.2478/s11532-010-1093-0.

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AbstractBorneol is a monoterpene that is a part of traditional Chinese and Japanese medicine. (−) borneol reacted with methanesulfonyl chloride in THF/pyridine to afford the new 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methane sulfonate derivative in excellent yield. The product is characterized by H1NMR, C13NMR, mass spectroscopy as well as elemental analysis and its structure was identified by X-ray single crystal diffraction. The packing of 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methanesulfonate exhibits the non-classical C-H···O hydrogen bonding in C(4) and R22(8) chain and ring motifs as structural determinants. This was also confirmed by the analysis of Hirshfeld surfaces. The 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methane sulfonate antimicrobial activity was tested and compared with its parent (−) borneol against three different pathogens. Particularly, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methane sulfonate showed high sensitivity, compared to Chloramphenicol reference material, against Escherichia coli.

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46

Maganas, Dimitrios, Annette Trunschke, Robert Schlögl, and Frank Neese. "A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry." Faraday Discussions 188 (2016): 181–97. http://dx.doi.org/10.1039/c5fd00193e.

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Identifying catalytically active structures or intermediates in homogeneous and heterogeneous catalysis is a formidable challenge. However, obtaining experimentally verified insight into the active species in heterogeneous catalysis is a tremendously challenging problem. Many highly advanced spectroscopic and microscopic methods have been developed to probe surfaces. In this discussion we employ a combination of spectroscopic methods to study two closely related systems from the heterogeneous (the silica-supported vanadium oxide VO_x/SBA-15) and homogeneous (the complex K[VO(O₂)Hheida]) domains. Spectroscopic measurements were conducted strictly in parallel for both systems and consisted of oxygen K-edge and vanadium L-edge X-ray absorption measurements in conjunction with resonance Raman spectroscopy. It is shown that the full information content of the spectra can be developed through advanced quantum chemical calculations that directly address the sought after structure–spectra relationships. To this end we employ the recently developed restricted open shell configuration interaction theory together with the time-dependent theory of electronic spectroscopy to calculate XAS and rR spectra respectively. The results of the study demonstrate that: (a) a combination of several spectroscopic techniques is of paramount importance in identifying signature structural motifs and (b) quantum chemistry is an extremely powerful guide in cross connecting theory and experiment as well as the homogeneous and heterogeneous catalysis fields. It is emphasized that the calculation of spectroscopic observables provides an excellent way for the critical experimental validation of theoretical results.

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Yu, Kun, Xinmei Yang, Ying Li, Xue Cui, Bo Liu, and Qingqiang Yao. "Structural revision and pharmacological activity of hemslecin C." Journal of Chemical Research 44, no. 5-6 (January 12, 2020): 281–85. http://dx.doi.org/10.1177/1747519819899069.

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Hemslecin C, a compound with a novel skeleton, is synthesized by refluxing hemslecin A with KOH in alcohol. Hemslecin C was structurally characterized by specific optical rotation measurement, high-resolution mass spectroscopy, and nuclear magnetic resonance spectroscopic analysis. In addition, the molecular structure of hemslecin C was unambiguously determined by X-ray single-crystal determination. We found that its structure was different from that reported in the literature. The acetyl group of hemslecin A is transferred to the carbonyl α carbon of the side chain and is attacked by the 22-hydroxyl group to give a hemi-acetal that is dehydrated to give hemslecin C. The anticancer activity of this new skeleton is determined by sulforhodamine B assay method, and demonstrates excellent activity, thus providing a new framework for the development of anticancer drugs.

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48

Yamada, Yasuhiro, and Satoshi Sato. "Structural analysis of carbon materials by X-ray photoelectron spectroscopy using computational chemistry." TANSO 2015, no. 269 (2015): 181–89. http://dx.doi.org/10.7209/tanso.2015.181.

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Yamada, Yasuhiro, and Satoshi Sato. "Structural analysis of carbon materials by X-ray photoelectron spectroscopy using computational chemistry." Carbon 96 (January 2016): 1217. http://dx.doi.org/10.1016/j.carbon.2015.10.009.

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Truong, Nguyen Xuan, Marco Savoca, Dan J. Harding, André Fielicke, and Otto Dopfer. "Vibrational spectra and structures of SinC clusters (n = 3–8)." Physical Chemistry Chemical Physics 17, no. 29 (2015): 18961–70. http://dx.doi.org/10.1039/c5cp02588e.

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