Molecular and Electronic Structures of Biologically Relevant Alkali and Alkali Earth Metal Mandelate Complexes in Aqueous Solution: Insights from Density Functional Theory

The optimized geometries of mandelate complexes of biologically important alkali (Na + , K + ) and alkali earth (Mg 2+ , Ca 2+ ) metal ions in aqueous solution are determined from DFT calculations. The key roles of specific and nonspecific solvation in the formation of molecular and orbital structur...

Full description

Saved in:
Bibliographic Details
Published in:Russian journal of general chemistry 2023-12, Vol.93 (Suppl 3), p.S757-S767
Main Authors: Rychagova, E. A., Katkova, M. A., Ketkov, S. Yu
Format: Article
Language:English
Subjects:
Aqueous solutions
Calcium ions
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Density functional theory
Density functionals
Mathematical analysis
Solvation
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The optimized geometries of mandelate complexes of biologically important alkali (Na + , K + ) and alkali earth (Mg 2+ , Ca 2+ ) metal ions in aqueous solution are determined from DFT calculations. The key roles of specific and nonspecific solvation in the formation of molecular and orbital structures are revealed. The global and local descriptors of the complex reactivity are calculated. The influence of the metal nature, coordination mode, charge of the system and specific solvation on the distribution of Fukui function and molecular electrostatic potential is demonstrated.
ISSN:1070-3632
1608-3350
DOI:10.1134/S1070363223160132