DISPERSION-CORRECTED DENSITY FUNCTIONAL THEORY STUDIES ON GLYCOLIC ACID-METAL COMPLEXES

The structure and metal complexation studies using dispersion-corrected density functional theory methods are performed for four stable glycolic acid conformers named SSC, GAC, SAC, and AAT. The condensed Fukui functions are calculated to study the favourable reactive site for metal binding on the g...

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Bibliographic Details
Published in:Journal of structural chemistry 2021-08, Vol.62 (8), p.1167-1183
Main Authors: Ganesan, M., Paranthaman, S.
Format: Article
Language:English
Subjects:
Acids
Alkali metals
Atomic
Atomic/Molecular Structure and Spectra
Binding sites
Chemistry
Chemistry and Materials Science
Coordination compounds
Density functional theory
Dispersion
Energy value
Glycolic acid
Inorganic Chemistry
Mathematical analysis
Metal ions
Molecular
Optical and Plasma Physics
Physical Chemistry
Sodium
Solid State Physics
Vapor phases
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Summary:The structure and metal complexation studies using dispersion-corrected density functional theory methods are performed for four stable glycolic acid conformers named SSC, GAC, SAC, and AAT. The condensed Fukui functions are calculated to study the favourable reactive site for metal binding on the glycolic acid conformers. The interaction of alkali metal ions (Na + , K + ) with different binding sites (carboxyl, hydroxyl oxygen) of the glycolic acid conformers in the gas phase is investigated at the same level of theory. Our calculations show that the order of stability changes into SSC > AAT > GAC = SAC due to the binding of the metal ion. The relative energy values indicate that the AAT conformer is more stable than the GAC and SAC conformers. This occurs when a metal ion (Na + , K + ) is bound with the carboxyl oxygen atom of glycolic acid. The QTAIM, RDG, NCI, ELF, LOL, and NBO analysis are employed in this work to understand the strength of intra- and intermolecular interactions in the glycolic acid metal complexes.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476621080023