Geometry optimization and thermodynamic stabilities of Zn-II mixed ligand complexes with salicylaldehyde and substituted salicylaldehydes | Health & Environmental Research Online (HERO)

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Citation
Tags

HERO ID

2844775

Reference Type

Journal Article

Title

Geometry optimization and thermodynamic stabilities of Zn-II mixed ligand complexes with salicylaldehyde and substituted salicylaldehydes

Author(s)

Prasad, RN; Chaudhary, S; Sharma, A

Year

2014

Is Peer Reviewed?

Yes

Journal

Journal of the Indian Chemical Society
ISSN: 0019-4522

Volume

Issue

Page Numbers

387-391

Web of Science Id

WOS:000350095700006

Abstract

PM3 calculations have been carried out on Znin mixed ligand complexes Zn(sal)(5-Clsal), Zn(sal)(5-Brsal), Zn(sal)(5-NO(2)sal), Zn(5-Clsal)(5-Brsal), Zn(5-Clsal)(5-NO(2)sal) and Zn(5-Brsal)(5-NO(2)sal) and the corresponding ligands and their bis-complexes Zn(sal)(2) Zn(5-Clsal)(2), Zn(5-Brsal)(2) and Zn(5-NO(2)sal)(2). Thermodynamic stabilities based on heats of formation, total energies, ionization potentials, atom electron densities and atomic charges have been calculated. Geometry optimization of the complexes has been carried out on the basis of bond lengths and bond angles data. O-Zn-O bond angles are close to 109.5 degrees (100.95 degrees to 116.68 degrees) suggesting distorted tetrahedral geometry for the complexes.

Keywords

PM3 method; zinc complexes; thermodynamic stability; geometry optimization