Comparison of Electrostatic Potential obtained from different atomic point charges calculation methods for a large set of molecules


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Emirik M. , Savaşkan Yılmaz S.

Journal Of Theoretical & Computational Chemistry, vol.20, no.1, pp.32-38, 2020 (Journal Indexed in SCI Expanded)

  • Publication Type: Article / Article
  • Volume: 20 Issue: 1
  • Publication Date: 2020
  • Doi Number: 10.1142/s0219633621500012
  • Title of Journal : Journal Of Theoretical & Computational Chemistry
  • Page Numbers: pp.32-38

Abstract

The Electrostatic Potential is of great importance in chemical reactivity since it is closely related to

many of molecular properties. Despite the fact that there are significant improvements in the quantum

mechanical calculation methods, the atom centred partial charge approximation keeps hold of its

importance in the field of estimating electrostatic potential as an inexpensive alternative to the ab initio

method. However, even today, there is no universally accepted the best method for computing a partial

atomic charge. Here, we compared the electrostatic potential obtained from different atomic point

charges calculation methods for a large set of molecules. To this end, the large Grimme set of

molecules was used. Some of the molecules in the set naturally failed in estimating the electrostatic

potential. This failure, therefore, was investigated in depth. The Iterative Hirshfeld method can be

preferable for electrostatic potential field generation