Simple calculation of electrostatic isopotential maps from bond fragments

G. Náaray‐Szabó, A. Grofcsik, K. Kósa, M. Kubinyi, A. Martin

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Abstract

A simple and very rapid method for the calculation of electrostatic isopotential maps is proposed. The potential is composed of transferable bond fragments. According to chemical evidence, σ‐, lone‐pair, and π‐bond contributions are considered. The computational work is proportional to the first power of the number of bond orbitals; therefore very large systems, such as enzymes or DNA, can be handled also. Transferability of bond orbital characteristics such as polarity, s character, and orientation is discussed. Though the absolute value of the potential is overestimated, trends obtained with STO‐3G calculations are reflected correctly.

Original languageEnglish
Pages (from-to)58-62
Number of pages5
JournalJournal of Computational Chemistry
Volume2
Issue number1
DOIs
Publication statusPublished - 1981

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ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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