Ionization of Organic Acids in Dimethyl Sulfoxide Solution: Different Methods of the Ab Initio Calculation of the pKa Using the Polarizable Continuum Model

Qin, M.; Zhao, G.; Duan, C.; Zhou, Z.; Lu, J.

Artykuł - szczegóły

Tytuł artykułu

Ionization of Organic Acids in Dimethyl Sulfoxide Solution: Different Methods of the Ab Initio Calculation of the pKa Using the Polarizable Continuum Model

Autorzy

Qin M. , Zhao G. , Duan C. , Zhou Z. , Lu J.

Identyfikatory

Warianty tytułu

Języki publikacji

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

density functional theory pKa DMSO PCM

Wydawca

Polskie Towarzystwo Chemiczne

Czasopismo

Polish Journal of Chemistry

Rocznik

2006

Tom

Vol. 80, nr 11

Strony

1865--1876

Opis fizyczny

Twórcy

autor

Qin M.

autor

Zhao G.

autor

Duan C.

autor

Zhou Z.

autor

Lu J.

Department of Chemistry, Qufu Normal University, Shandong, Qufu, 273165, People's Republic of China and State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan 250100, People's Republic of China

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Typ dokumentu

Bibliografia

Identyfikator YADDA

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