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Polarization correction of the electrostatic potential for aromatic compounds: Study of the nucleophilic attack
Author(s) -
Dive G.,
Dehareng D.
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560460113
Subject(s) - nucleophile , polarization (electrochemistry) , computational chemistry , chemistry , chemical physics , organic chemistry , catalysis
The electrostatic potential ( EP ) and the polarization correction ( PL ) on the ( EP ) were calculated for four aromatic compounds: benzene, chlorobenzene, phenol, and benzoic amide, at the ab initio SCF level within two basis sets: 6‐31 G ** and MINI ‐1. One calculation was performed using the polarized MINI ‐1** basis set. The quantity total interaction energy ( TEH ) defined as − EP + PL can be used as an indicator of the nucleophilic attack preferential position. By reference to 6‐31 G **, MINI ‐1 provides very satisfactory results. Moreover, the MINI ‐1** results are very similar to the MINI ‐1 ones. It appears that − EP does not provide a reliable tool to study the nucleophilic attack susceptibility, whereas TEH seems to be very well adapted for this kind of approach. © 1993 John Wiley & Sons, Inc.