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Computation 2016, 4(1), 3; doi:10.3390/computation4010003

A Test of Various Partial Atomic Charge Models for Computations on Diheteroaryl Ketones and Thioketones

Department of Theoretical and Structural Chemistry, Faculty of Chemistry, University of Łódź, Pomorska 163/165, Lodz 90-236, Poland
Academic Editor: Karlheinz Schwarz
Received: 11 December 2015 / Revised: 2 January 2016 / Accepted: 12 January 2016 / Published: 19 January 2016
(This article belongs to the Section Computational Chemistry)
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Abstract

The effective use of partial atomic charge models is essential for such purposes in molecular computations as a simplified representation of global charge distribution in a molecule and predicting its conformational behavior. In this work, ten of the most popular models of partial atomic charge are taken into consideration, and these models operate on the molecular wave functions/electron densities of five diheteroaryl ketones and their thiocarbonyl analogs. The ten models are tested in order to assess their usefulness in achieving the aforementioned purposes for the compounds in title. Therefore, the following criteria are used in the test: (1) how accurately these models reproduce the molecular dipole moments of the conformers of the investigated compounds; (2) whether these models are able to correctly determine the preferred conformer as well as the ordering of higher-energy conformers for each compound. The results of the test indicate that the Merz-Kollman-Singh (MKS) and Hu-Lu-Yang (HLY) models approximate the magnitude of the molecular dipole moments with the greatest accuracy. The natural partial atomic charges perform best in determining the conformational behavior of the investigated compounds. These findings may constitute important support for the effective computations of electrostatic effects occurring within and between the molecules of the compounds in question as well as similar compounds. View Full-Text
Keywords: computational chemistry; partial atomic charge; diheteroaryl ketone; diheteroaryl thioketone computational chemistry; partial atomic charge; diheteroaryl ketone; diheteroaryl thioketone
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Matczak, P. A Test of Various Partial Atomic Charge Models for Computations on Diheteroaryl Ketones and Thioketones. Computation 2016, 4, 3.

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