A sequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n–π* transition of acrolein in water
作者： Herbert C Georg , Kaline Coutinho , Sylvio Canuto , None
DOI: 10.1063/1.2033750
关键词: Molecule 、 Absorption spectroscopy 、 Chemistry 、 Hydrogen bond 、 Solvation shell 、 Density functional theory 、 Quantum mechanics 、 Solvation 、 Solvatochromism 、 Monte Carlo method 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: The sequential Monte Carlo (MC) quantum mechanics (QM) methodology, using time-dependent density-functional theory (TD-DFT), is used to study the solvatochromic shift of n–π* transition trans-acrolein in water. Using structures obtained from isothermal-isobaric Metropolis MC simulation TD-DFT calculations, within B3LYP functional, are performed for absorption spectrum acrolein In average makes one hydrogen bond with water and hydrogen-bond shell responsible 30% total shift, considerably less than minimum-energy configurations. configurations sampled after analysis statistical correlation 100 extracted subsequent QM calculations. All-electron calculations including all explicit solvent molecules first hydration shell, 26 molecules, give a 0.18±0.11eV. simple poin...
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sci-hub.se 参考文章(67)
C. REICHARDT, Solvent Effects in Organic Chemistry ChemInform. ,vol. 16, ,(1979) , 10.1002/CHIN.198552339
H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, J. Hermans, Interaction Models for Water in Relation to Protein Hydration The Jerusalem Symposia on Quantum Chemistry and Biochemistry. pp. 331- 342 ,(1981) , 10.1007/978-94-015-7658-1_21
Sylvio Canuto, Kaline Coutinho, Daniel Trzesniak, New developments in Monte Carlo/quantum mechanics methodology. The solvatochromism of β-carotene in different solvents Advances in Quantum Chemistry. ,vol. 41, pp. 161- 183 ,(2002) , 10.1016/S0065-3276(02)41052-0
M. E. Martı́n, Aurora Muñoz Losa, I. Fdez.-Galván, M. A. Aguilar, A theoretical study of solvent effects on the 1(n→π*) electron transition in acrolein The Journal of Chemical Physics. ,vol. 121, pp. 3710- 3716 ,(2004) , 10.1063/1.1775182
Ralph S. Becker, Kozo Inuzuka, Jimmie King, Acrolein: Spectroscopy, Photoisomerization, and Theoretical Considerations The Journal of Chemical Physics. ,vol. 52, pp. 5164- 5170 ,(1970) , 10.1063/1.1672755
Hirofumi Sato, Fumio Hirata, Ab initio study of water. II. Liquid structure, electronic and thermodynamic properties over a wide range of temperature and density Journal of Chemical Physics. ,vol. 111, pp. 8545- 8555 ,(1999) , 10.1063/1.480195
Eudes E. Fileti, Kaline Coutinho, Thaciana Malaspina, Sylvio Canuto, Electronic changes due to thermal disorder of hydrogen bonds in liquids: pyridine in an aqueous environment. Physical Review E. ,vol. 67, pp. 061504- ,(2003) , 10.1103/PHYSREVE.67.061504
Peter R. Taylor, On the origins of the blue shift of the carbonyl n-.pi.* transition in hydrogen-bonding solvents Journal of the American Chemical Society. ,vol. 104, pp. 5248- 5249 ,(1982) , 10.1021/JA00383A052
Seiichiro Ten‐no, Fumio Hirata, Shigeki Kato, Reference interaction site model self-consistent field study for solvation effect on carbonyl compounds in aqueous solution Journal of Chemical Physics. ,vol. 100, pp. 7443- 7453 ,(1994) , 10.1063/1.466888
M. Sulpizi, U. F. Röhrig, J. Hutter, U. Rothlisberger, Optical properties of molecules in solution via hybrid TDDFT/MM simulations International Journal of Quantum Chemistry. ,vol. 101, pp. 671- 682 ,(2005) , 10.1002/QUA.20325