A new method of accurate pKb determinations for some organic amines

The accurate pKb determinations for some amines have been investigated using the combination of the extended clusters‐continuum model with the polarizable continuum solvation model. The formation of molecular clusters by means of the amines wrapped up with water molecules leads to the weakness of th...

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Bibliographic Details
Published in:International journal of quantum chemistry 2008-02, Vol.108 (2), p.265-271
Main Authors: Jia, Zhao-Kun, Zhang, Shu-Fang, Zhou, Zheng-Yu, Zhang, An-Guo, Hou, Rui-Yan
Format: Article
Language:English
Subjects:
extended clusters-continuum model
PCM
pKb
Online Access:Get full text
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Summary:The accurate pKb determinations for some amines have been investigated using the combination of the extended clusters‐continuum model with the polarizable continuum solvation model. The formation of molecular clusters by means of the amines wrapped up with water molecules leads to the weakness of the mutual function between the polar solvents and the amines, and, hence, the accuracy of pKb has been enhanced by using a coherent and well‐defined approach without external approximations or experimental data. The calculations are performed at the HF/6‐311++G(d, p) level and agreed well with experimental data because electron correlation effect cancels mutually in the calculated value of ΔG which is not an absolute value, but a relative value. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.21499