Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy
EL Ratkova, DS Palmer, MV Fedorov - Chemical reviews, 2015 - ACS Publications
… molecule immersed in a large number of solvent molecules each of which is modeled in
atomistic detail. The calculation of solvation free … of the molecules in the system (using molecular …
atomistic detail. The calculation of solvation free … of the molecules in the system (using molecular …
[图书][B] Molecular theory of solvation
F Hirata - 2003 - books.google.com
… study of solvent effect on chemical processes in … theory for electron-transfer reactions to
realize the solvent reorganization energy. It has been recently generalized to explain the solvent …
realize the solvent reorganization energy. It has been recently generalized to explain the solvent …
Solvent effects on keto-enol equilibria: tests of quantitative models
SG Mills, P Beak - The Journal of Organic Chemistry, 1985 - ACS Publications
… A wide variety of theoretical and empirical solvation … For a recent very thorough study of
two cases in which a ketone and a … effect of solvent on a wide variety of chemical phenomena …
two cases in which a ketone and a … effect of solvent on a wide variety of chemical phenomena …
Water-enhanced solvation of organic solutes in ketone and ester solvents
JH Lee, V Van Brunt, CJ King - Industrial & engineering chemistry …, 1994 - ACS Publications
… value in a solvent-water mixture than in water or solvent alone. … or solvate formed in systems
of dicarboxylic acids, water, and electron-donor solvents takes theform of water molecules …
of dicarboxylic acids, water, and electron-donor solvents takes theform of water molecules …
Solvation, rotational dynamics, photophysical properties study of aromatic asymmetric di-ketones: An experimental and theoretical approach
… Solvation dynamics studies provide the time scale of solvent reorganization by observing
the time-dependent transition of a laser-excited dye molecule's fluorescence emission …
the time-dependent transition of a laser-excited dye molecule's fluorescence emission …
Solvent effects on vibrational modes: ab-initio calculations, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones
C Cappelli, CO Silva, J Tomasi - Journal of Molecular Structure …, 2001 - Elsevier
… The introduction into PCM of solvent molecules treated at the QM level may be beneficial, …
for a more refined treatment with respect to what is given by the continuum solvation model. …
for a more refined treatment with respect to what is given by the continuum solvation model. …
Linear solvation energy (LSE) correlations of the solvatochromic response and x‐ray structure analysis of hydrophilically N‐substituted Michler's ketone derivatives
M El‐Sayed, H Müller, G Rheinwald… - Journal of Physical …, 2001 - Wiley Online Library
… the p*, a and b values for solvents in addition to the usual … , solvent-dependent shifts from
19F and 15N NMR chemical shifts of suitable probes have been utilized in interpreting solvent …
19F and 15N NMR chemical shifts of suitable probes have been utilized in interpreting solvent …
Using molecular simulation to predict solute solvation and partition coefficients in solvents of different polarity
NM Garrido, M Jorge, AJ Queimada… - … Chemistry Chemical …, 2011 - pubs.rsc.org
… -aromatic molecules, following the … solvation in these solvents. Table 3 Experimental and
predicted values for the Gibbs energy of solvation (in kJ mol −1 ) of benzene in different solvents…
predicted values for the Gibbs energy of solvation (in kJ mol −1 ) of benzene in different solvents…
A theoretical examination of solvatochromism and solute-solvent structuring in simple alkyl carbonyl compounds. Simulations using statistical mechanical free energy …
SE DeBolt, PA Kollman - Journal of the American Chemical …, 1990 - ACS Publications
… versus when solvated, ie the solvent shift energy. , corresponds to the solvated versus vapor
… ketones and other organic solutes, and coupling these results with spectroscopic information…
… ketones and other organic solutes, and coupling these results with spectroscopic information…
Benchmarking continuum solvent models for Keto–Enol tautomerizations
BW McCann, S McFarland… - The Journal of Physical …, 2015 - ACS Publications
… molecules hydrogen bonded to the solute to represent first solvation shell interactions along
with an implicit solvent … the aliphatic ketones and the β-dicarbonyl molecules. Highlighting …
with an implicit solvent … the aliphatic ketones and the β-dicarbonyl molecules. Highlighting …
相关搜索
- molecular solvation rism theory
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