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Simple calculation of electrostatic isopotential maps from bond fragments

1981; Wiley; Volume: 2; Issue: 1 Linguagem: Inglês

10.1002/jcc.540020111

1096-987X

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

Molecular spectroscopy and chirality

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.