科研之友
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摘要
The accurate pK(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 pK(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 Delta G which is not an absolute value, but a relative value.
