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- Title
A new method of accurate pK<sub>b</sub> determinations for some organic amines.
- Authors
Jia, Zhao‐Kun; Zhang, Shu‐Fang; Zhou, Zheng‐Yu; Zhang, An‐Guo; Hou, Rui‐Yan
- Abstract
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
- Subjects
AMINES; ORGANIC compounds; SOLUTION (Chemistry); SOLVATION; MICROCLUSTERS; ELECTRON configuration
- Publication
International Journal of Quantum Chemistry, 2008, Vol 108, Issue 2, p265
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.21499