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Determination of aqueous acid‐dissociation constants of aspartic acid using PCM/DFT method
Author(s) -
SangAroon Wichien,
Ruangpornvisuti Vithaya
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21569
Subject(s) - polarizable continuum model , chemistry , aqueous solution , aspartic acid , computational chemistry , dissociation (chemistry) , density functional theory , polarizability , formalism (music) , molecule , thermodynamics , solvation , organic chemistry , physics , amino acid , art , musical , biochemistry , visual arts
Abstract Determination of acid‐dissociation constants, p K 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 p K a 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 p K a values. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008