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Comparative study of theoretical partial charges of Zn and Mn-Schiff base complexes
Published: 01 November 2009 by MDPI in The 13th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
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