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• W2000233584 abstract "The gas-phase geometry optimizations of mono and dinuclear complexes of dianionic species of aspartic acid, asp(2-) with lithium, sodium and potassium cations were carried out using density functional calculation at the B3LYP/6-311++G(d,p) level. The metal ion affinities (MIAs) of asp(2-) species and its complexes [asp-M](-), M=Li(+), Na(+) and K(+) were determined using the vibrational frequency calculations at the same level of theory. The most stable complex conformer for aspartate complexes with Li(+), Na(+) and K(+) alkali cations were found as a tri-coordinated form. All complexations of [asp-M](-) and [asp-M(2)] complexes were found to be exothermic reactions. Relative bond distances between the alkali metal cation M(+) and the binding atoms of aspartate ion in [asp-M](-) and [asp-M(2)] complexes are in decreasing order: K(+)>Na(+)>Li(+)." @default.
• W2000233584 created "2016-06-24" @default.
• W2000233584 creator A5043991287 @default.
• W2000233584 creator A5046819453 @default.
• W2000233584 date "2007-07-01" @default.
• W2000233584 modified "2023-10-18" @default.
• W2000233584 title "Conformational analysis of alkali metal complexes of aspartate dianion and their interactions in gas phase" @default.
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• W2000233584 doi "https://doi.org/10.1016/j.jmgm.2007.01.001" @default.
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• W2000233584 hasPublicationYear "2007" @default.
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