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• W2024691570 abstract "Abstract The accurate p K b 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 p K b 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" @default.
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• W2024691570 date "2007-09-04" @default.
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• W2024691570 title "A new method of accurate p<i>K</i> _b determinations for some organic amines" @default.
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• W2024691570 doi "https://doi.org/10.1002/qua.21499" @default.
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