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摘要
En 中文
The entropies of molecules in solution are often calculated using gas phase formulas. It is assumed that, because implicit solvation models are fitted to reproduce free energies, this is sufficient for modeling reactions in solution. However, this procedure exaggerates entropic effects in processes that change molecularity. Here, computationally efficient (i.e., having similar cost as gas phase entropy calculations) approximations for determining solvation entropy are proposed to address this issue. The S-omega, S-epsilon, and S-epsilon a models are nonempirical and rely only on physical arguments and elementary properties of the medium (e.g., density and relative permittivity). For all three methods, average errors as compared to experiment are within chemical accuracy for 110 solvation entropies, 11 activation entropies in solution, and 32 vaporization enthalpies. The models also make predictions regarding microscopic and bulk properties of liquids which prove to be accurate. These results imply that Delta H-sol and Delta S-sol can be described separately and with less reliance on parametrization by a combination of the methods presented here with existing, reparametrized, implicit solvation models.
Keyword:
SCALED-PARTICLE THEORY
FREE-ENERGIES
VIBRATIONAL FREQUENCIES
SYMMETRY NUMBERS
CONTINUUM MODELS
CAVITY FORMATION
CARBONYL GROUP
COSMO-RS
MOLECULES
MECHANISM
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期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
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PHYSICAL REVIEW B
PHYSICAL REVIEW BIF3.7
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