Conformational analysis of alkali metal complexes of anionic species of aspartic acid, their interconversion and deprotonation: a DFT investigation |
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Authors: | Sang-Aroon Wichien Ruangpornvisuti Vithaya |
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Affiliation: | Supramolecular Chemistry Research Unit, Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand. |
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Abstract: | Gas-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 -117.68kcal/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. |
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