Next Article in Journal
Acknowledgement to Reviewers of Computation in 2015
Previous Article in Journal
Modeling Groundwater Flow in Heterogeneous Porous Media with YAGMod
Article Menu

Export Article

Open AccessArticle
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)
View Full-Text   |   Download PDF [2471 KB, uploaded 19 January 2016]   |  


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

Figure 1

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).

Supplementary material

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

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

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Computation EISSN 2079-3197 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top