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Modified hybridization displacement charge scheme for π‐electron systems: Study of molecular electrostatic potential maps
Author(s) -
Mishra P. C.,
Kumar Anil
Publication year - 1999
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/(sici)1097-461x(1999)71:2<191::aid-qua8>3.0.co;2-7
Subject(s) - dipole , electron , mndo , moment (physics) , displacement (psychology) , atomic physics , molecule , chemistry , plane (geometry) , charge (physics) , physics , molecular physics , quantum mechanics , geometry , psychology , mathematics , psychotherapist
A modified form of the hybridization displacement charge scheme (HDC‐PI) suitable for application to molecules where π‐electrons play the dominant role in controlling molecular electrostatic potential (MEP) features is presented. This modified scheme does not only preserve the atomic contributions to molecular dipole moment but also it represents the two opposing components of atomic hybridization dipole moment arising due to π‐electrons, one due to the π‐electrons located above the molecular plane and the other due to those located below the plane, so as to reproduce MEP features appropriately. The method has been applied within the framework of the AMl and MNDO methods to several different types of molecules containing π‐electrons demonstrating its very satisfactory performance. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 191–200, 1999