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Abstrakty
The pKa values of ten organic acids in dimethyl sulfoxide (DMSO) solution were calculated using the density functional theory (DFT), second-order Moller-Plesset Perturbation (MP2) and Hartree-Fock (HF) methods at the 6-31+G(d) basis set level. The solvation was included through the polarizable continuum model (PCM). The major work was to compare the different PCM methods to calculate the pKa, as well as coupled with the experimental data. The average error over this set of molecules using the HF method is smaller than those using B3LYP orMP2 methods, not only in theoretical calculation but also in the mix approach (coupled with the experimental data). The present result suggests that the HF method in PCM model could be used for predicting the pKa values.
Słowa kluczowe
Wydawca
Czasopismo
Rocznik
Tom
Strony
1865--1876
Opis fizyczny
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BUJ6-0007-0061