Wichien Sang-AroonVithaya RuangpornvisutiMahidol University2018-07-122018-07-122008-02-01Journal of Molecular Graphics and Modelling. Vol.26, No.6 (2008), 982-990109332632-s2.0-37349104590https://repository.li.mahidol.ac.th/handle/123456789/19093Gas-phase geometry-optimized structures of aspartate complexes of anionic species (Hasp-) with lithium, sodium and potassium metal cations and transition-state structures for their interconversions were obtained using the density functional theory computations at the B3LYP/6-311++G(d,p) level of theory. The metal ion affinities of Hasp-species and deprotonation energies of [Hasp-M] complexes, M = Li+, Na+and K+, and their conformers were obtained. Relative energies of the [Hasp-M] complex conformers, reaction energies, thermodynamic properties, rate and equilibrium constants of their complexation are reported. Binding energies of the most stable complexes with Li+, Na+and K+are -168.53, -133.34 and -117.68 kcal/mol, respectively. The most stable complex conformer as a tri-coordinated form for aspartate complex with Li+and bi-coordinated form for aspartate complexes with Na+and K+were found. © 2007 Elsevier Inc. All rights reserved.Mahidol UniversityChemistryComputer ScienceMaterials ScienceArticleSCOPUS10.1016/j.jmgm.2007.08.004