Determination of aqueous acid‐dissociation constants of aspartic acid using PCM/DFT method |
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| Authors: | Wichien Sang‐Aroon Vithaya Ruangpornvisuti |
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| Institution: | Supramolecular Chemistry Research Unit, Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand |
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| Abstract: | Determination of acid‐dissociation constants, pKa, 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. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 |
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| Keywords: | aspartic acid zwitterionic species acid dissociation constant DFT CPCM IEFPCM solvent effect |
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