Determination of aqueous acid-dissociation constants of aspartic acid using PCM/DFT method

被引：109

作者：

Sang-Aroon, Wichien ^{[1
]}

Ruangpornvisuti, Vithaya ^{[1
]}

机构：

[1] Chulalongkorn Univ, Fac Sci, Dept Chem, Supramol Chem Res Unit, Bangkok 10330, Thailand

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2008年 / 108卷 / 06期

关键词：

aspartic acid; zwitterionic species; acid dissociation constant; DFT; CPCM; IEFPCM; solvent effect;

D O I：

10.1002/qua.21569

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Determination of acid-dissociation constants, pK(a), of aspartic acid in aqueous solution, using density functional theory calculations combined with the conductor-like polarizable continuum model (CPCM) and with integral-equation-formalism polarizable continuum model (IEFPCM) based on the UAKS and UAHF radii, was carried out. The computed pKa values derived from the CPCM and IEFPCM with UAKS cavity model of bare structures of the B3LYP/6-31+G(d,p)-optimized tetrahydrated structures of aspartic acid species are mostly close to the experimental pKa values. (C) 2007 Wiley Periodicals, Inc.

引用

页码：1181 / 1188

页数：8

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