Comparison of Electrostatic Potential Obtained From Different Atomic Point Charges Calculation Methods for a Large Set of Molecules

Creative Commons License

EMİRİK M., SAVAŞKAN YILMAZ S.

JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY, cilt.20, sa.1, ss.13-21, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 20 Sayı: 1
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1142/s2737416521500010
  • Dergi Adı: JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.13-21
  • Anahtar Kelimeler: EEM, point charge, ESP, ELECTRONIC POPULATION ANALYSIS, WAVE FUNCTIONS, LCAO, OVERLAP, DENSITY
  • Recep Tayyip Erdoğan Üniversitesi Adresli: Evet

Özet

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