Polarization and spectral shift of benzophenone in supercritical water.
作者： T. L. Fonseca , H. C. Georg , K. Coutinho , S. Canuto
DOI: 10.1021/JP809694W
关键词:
摘要: Monte Carlo simulation and quantum mechanics calculations based on the INDO/CIS TD-DFT methods were utilized to study solvatochromic shift of benzophenone when changing environment from normal water supercritical (P = 340.2 atm T 673 K) condition. Solute polarization increases dipole moment benzophenone, compared gas phase, by 88 35% in conditions, giving in-solvent value 5.8 4.2 D, respectively. The average number solute−solvent hydrogen bonds was analyzed, a large decrease 2.3 only 0.8 found. By using these polarized models two different conditions water, we performed MC simulations generate statistically uncorrelated configurations solute surrounded solvent molecules subsequent configurations. When environment, calculations...
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Kaline Coutinho, Sylvio Canuto, Solvent Effects from a Sequential Monte Carlo - Quantum Mechanical Approach Advances in Quantum Chemistry. ,vol. 28, pp. 89- 105 ,(1997) , 10.1016/S0065-3276(08)60209-9
Tertius L. Fonseca, Kaline Coutinho, Sylvio Canuto, Probing supercritical water with the n-π* transition of acetone: A Monte Carlo/quantum mechanics study The Journal of Chemical Physics. ,vol. 126, pp. 034508- 034508 ,(2007) , 10.1063/1.2428293
Herbert C Georg, Kaline Coutinho, Sylvio Canuto, None, 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 The Journal of Chemical Physics. ,vol. 123, pp. 124307- ,(2005) , 10.1063/1.2033750
R. H. Tromp, P. Postorino, G. W. Neilson, M. A. Ricci, A. K. Soper, Neutron diffraction studies of H2O/D2O at supercritical temperatures. A direct determination of gHH(r), gOH(r), and gOO(r) Journal of Chemical Physics. ,vol. 101, pp. 6210- 6215 ,(1994) , 10.1063/1.468403
Benedetta Mennucci, José M. Martínez, Jacopo Tomasi, Solvent effects on nuclear shieldings: continuum or discrete solvation models to treat hydrogen bond and polarity effects? Journal of Physical Chemistry A. ,vol. 105, pp. 7287- 7296 ,(2001) , 10.1021/JP010837W
Herbert C Georg, Kaline Coutinho, Sylvio Canuto, None, Solvent effects on the UV-visible absorption spectrum of benzophenone in water: A combined Monte Carlo quantum mechanics study including solute polarization Journal of Chemical Physics. ,vol. 126, pp. 034507- 034507 ,(2007) , 10.1063/1.2426346
David J. Tozer, Nicholas C. Handy, The development of new exchange-correlation functionals Journal of Chemical Physics. ,vol. 108, pp. 2545- 2555 ,(1998) , 10.1063/1.475638
Sylvio Canuto, Kaline Coutinho, Michael C. Zerner, Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution Journal of Chemical Physics. ,vol. 112, pp. 7293- 7299 ,(2000) , 10.1063/1.481332
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
T.L. Fonseca, H.C.B. de Oliveira, M.A. Castro, Theoretical study of the lowest electronic transitions of sulfur-bearing mesoionic compounds in gas-phase and in dimethyl sulfoxide Chemical Physics Letters. ,vol. 457, pp. 119- 123 ,(2008) , 10.1016/J.CPLETT.2008.04.041