Photoabsorption spectroscopy of dimethyl sulfoxide at the O1s, C1s, S2s, and S2p Regions: A comparison with acetone
作者： Thays C. M. Leite , Ana L. F. de Barros , Glaucio B. Ferreira , Antonio C. O. Guerra , Cássia C. Turci
DOI: 10.1002/QUA.24285
关键词:
摘要: The S2p, S2s, C1s, and O1s Total Ion Yield (TIY) spectra of gaseous dimethyl sulfoxide (DMSO) the C1s TIY acetone were measured using tunable synchrotron radiation. To establish a complete accurate spectral analysis, assignments for main experimental bands carried out density functional theory (DFT) calculations based on half core hole (HCH) method, as implemented in StoBe-deMon program, ab initio calculations, improved virtual orbital (IVO) GSCF3 Hartree-Fock. state was calculated Huzinaga basis sets IVO method IGLO-III HCH method. A nonlocal BE88-PD86 DFT used. geometric parameters DFT-B3LYP with 6-311+G** sets. theoretical results ionization potentials threshold energies are quite similar. reflect some differences both molecules, likely caused by presence S=O (Cs symmetry) well C=O (C2v groups. © 2012 Wiley Periodicals, Inc.
sci-hub.se 参考文章(54)
E. Damian, F. Jalilehvand, A. Abbasi, L. G. M. Pettersson, M. Sandstrm, R. Szargan, Sulfur K-edge x-ray absorption spectra for dimethyl sulfoxide in the solvated thallium(III), indium(III), gallium(III) and aluminum(III) ions Physica Scripta. ,vol. 2005, pp. 1077- 1079 ,(2005) , 10.1238/PHYSICA.TOPICAL.115A01077
James T. Francis, Cássia C. Turci, Tolek Tyliszczak, G. Gerson B. de Souza, Nobuhiro Kosugi, Adam P. Hitchcock, ELECTRON-IMPACT CORE EXCITATION OF SF6. I. S 2P, S 2S, AND F 1S SPECTROSCOPY Physical Review A. ,vol. 52, pp. 4665- 4677 ,(1995) , 10.1103/PHYSREVA.52.4665
Manuela Merchán, Björn O. Roos, Ruth McDiarmid, Xing Xing, A combined theoretical and experimental determination of the electronic spectrum of acetone Journal of Chemical Physics. ,vol. 104, pp. 1791- 1804 ,(1996) , 10.1063/1.470976
Edwige Otero, Stephen G. Urquhart, Nitrogen 1s near-edge X-ray absorption fine structure spectroscopy of amino acids: Resolving zwitterionic effects. Journal of Physical Chemistry A. ,vol. 110, pp. 12121- 12128 ,(2006) , 10.1021/JP064082A
R. J. CHARLSON, S. E. SCHWARTZ, J. M. HALES, R. D. CESS, J. A. COAKLEY, J. E. HANSEN, D. J. HOFMANN, Climate Forcing by Anthropogenic Aerosols Science. ,vol. 255, pp. 423- 430 ,(1992) , 10.1126/SCIENCE.255.5043.423
Qiang Zhang, Xia Zhang, Long Yu, Dong-Xia Zhao, Polarizable force field for water–dimethyl sulfoxide systems: I Parameterization and gas phase test Journal of Molecular Liquids. ,vol. 145, pp. 58- 66 ,(2009) , 10.1016/J.MOLLIQ.2008.12.002
Antonio C. O. Guerra, Glaucio B. Ferreira, Sérgio P. Machado, Cássia C. Turci, Inner‐shell photoabsorption spectroscopy of push–pull nitroanilines—Theoretical and experimental studies at N 1s region International Journal of Quantum Chemistry. ,vol. 108, pp. 2340- 2357 ,(2008) , 10.1002/QUA.21618
K.H. Sze, C.E. Brion, M. Tronc, S. Bodeur, A.P. Hitchcock, Inner and valence shell electronic excitation of dimethyl sulfoxide by electron energy loss and photoabsorption spectroscopies Chemical Physics. ,vol. 121, pp. 279- 297 ,(1988) , 10.1016/0301-0104(88)90034-1
J. T. Francis, A. P. Hitchcock, Inner-shell spectroscopy of p-benzoquinone, hydroquinone, and phenol: Distinguishing quinoid and benzenoid structures The Journal of Physical Chemistry. ,vol. 96, pp. 6598- 6610 ,(1992) , 10.1021/J100195A018
V. Pérez Mondéjar, M. J. Yusá, I. García Cuesta, A. M. J. Sánchez de Merás, J. Sánchez-Marín, Vertical excitation energies to valence states of DMS and DMSO Theoretical Chemistry Accounts. ,vol. 118, pp. 527- 531 ,(2007) , 10.1007/S00214-007-0339-X