Assessment of quantum mechanical continuum models of solvation: the prediction of tautomer equilibria, partition coefficients and amine basicity
作者:
P. Young,
D.V.S. Green,
I.H. Hillier,
N.A. Burton,
期刊:
Molecular Physics
(Taylor Available online 1993)
卷期:
Volume 80,
issue 3
页码: 503-513
ISSN:0026-8976
年代: 1993
DOI:10.1080/00268979300102421
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Quantum mechanical continuum models of solvation, the self-consistent reaction field (SCRF), and polarizable continuum method, are used at theab initioSCF level, to study tautomer equilibria, partition coefficients and amine basicity. The predictions are compared both with experimental data and with results from free energy perturbation (FEP) studies. In the SCRF studies, the description of the solute charge distribution beyond the dipole level does not lead to a significant improvement in the accuracy of the predictions. For the range of properties studied, the quality of predictions by these continuum models rivals that obtained by traditional molecular dynamics calculations.
点击下载:
PDF (585KB)
返 回