Events The 13th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session g. Computational Chemistry of the event The 13th International Electronic Conference on Synthetic Organic Chemistry

Published date

01 Nov, 2009

Citation

Rohana Adnan, Oleg B. Gadzhiev, Hassan H. Abdallah, Comparative study of theoretical partial charges of Zn and Mn-Schiff base complexes, in Proceedings of The 13th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2009, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-13-00245

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Comparative study of theoretical partial charges of Zn and Mn-Schiff base complexes

Rohana Adnan ¹

Oleg B. Gadzhiev ²

Hassan H. Abdallah ¹

1. School of Chemical Sciences, Universiti Sains Malaysia 11800 USM, Penang, Malaysia

2. Department of Chemistry, University of Nizhny Novgorod, 23 Gagarin Avenue, 603950 Nizhny Novgorod, Russia

Abstract

Different partial charge distribution methodologies (Mulliken, Löwdin, Hirshfeld, Natural Population Analysis, Merz–Kollman Electrostatic Potential) were used for charge determination in manganese and zinc Schiff base complexes that are isostructural analogs. Chemical reliable clusters were chosen on the ground of experimental X-ray data. Packing effect on charges was found to be negligible. All calculation employed non hybrid ab-initio GGA PBE density functional method with conjunction of different basis sets to show small influence of basis set incompleteness. On the ground of chemical bonding theory Hishfeld partial charge definition was found to be most reliable in different situation – different spin states, H–bonding, molecular crystal and clusters.

Keywords

partial charges

Mulliken

Löwdin

Hirshfeld

NPA

MK ESP

density functional theory

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