Hybrid DFT study on non-covalent interactions and their influence on pKa's of magnesium-carboxylate complexes

Subramaniam Kavitha; Palanisamy Deepa; Mylsamy Karthika; Ramasamy Kanakaraju

doi:10.1016/j.jmgm.2018.07.004

Hybrid DFT study on non-covalent interactions and their influence on pK_a's of magnesium-carboxylate complexes

J Mol Graph Model. 2018 Oct:85:13-24. doi: 10.1016/j.jmgm.2018.07.004. Epub 2018 Jul 24.

Authors

Subramaniam Kavitha¹, Palanisamy Deepa², Mylsamy Karthika¹, Ramasamy Kanakaraju³

Affiliations

¹ PG and Research Department of Physics, NGM College, Pollachi, 642001, India.
² Department of Physics, Manonmaniam Sundaranar University, Tirunelveli, 627012, India.
³ PG and Research Department of Physics, NGM College, Pollachi, 642001, India. Electronic address: rkanagu_1@rediffmail.com.

PMID: 30053757
DOI: 10.1016/j.jmgm.2018.07.004

Abstract

The electronic structure, stability, acidity, topological properties and charge transfer of octahedral magnesium-carboxylate complexes have been investigated at M05-2X/6-311G** level of theory. The interaction energy studies confirm the stability of the pentahydrated magnesium compounds. The calculated pK_a values using SMD solvation model through the deprotonation of metal-ion bound water molecule vary from 15.08 to 19.36, enunciate the role of Mg-O bonds on the acidity of the Mg⁺² complexes. The closed shell ionic interactions of Mg-ligand bonds are assessed by the atoms in molecules (AIM) and the electron localization function (ELF) analyses. A reduced density gradient approach is utilized to explore the weak interactions including dihydrogen bonds.

Keywords: AIM; ELF; SMD; Solvation; pK(a).

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Density Functional Theory*
Hydrogen Bonding
Kinetics
Magnesium / chemistry*
Oxygen / chemistry
Static Electricity
Water / chemistry

Substances

Water
magnesium carbonate
Magnesium
Oxygen