Electrostatic potential; polarization correction; ab initio calculations
Abstract :
[en] 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: 6-31G** 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 6-31G**, MINI-I provides very satisfactory results. Moreover, the MINI-1** results are very similar to the MINI-I 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.
Disciplines :
Mathematics
Author, co-author :
Dive, Georges ; Université de Liège - ULiège > Centre d'ingénierie des protéines
Dehareng, Dominique ; Université de Liège - ULiège > Centre d'ingénierie des protéines
Language :
English
Title :
Polarization correction of the electrostatic potential for aromatic-compounds - Study of the nucleophilic-attack
Publication date :
1993
Journal title :
International Journal of Quantum Chemistry
ISSN :
0020-7608
eISSN :
1097-461X
Publisher :
John Wiley & Sons, Inc, Hoboken, United States - New Jersey
Volume :
46
Issue :
1
Pages :
127-136
Peer reviewed :
Peer Reviewed verified by ORBi
Funders :
F.R.S.-FNRS - Fonds de la Recherche Scientifique BELSPO - SPP Politique scientifique - Service Public Fédéral de Programmation Politique scientifique
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