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Influence of hybridization displacement charge on the description of electrostatic potentials of molecules with multiple electrophilic sites
Author(s) -
Mohan C. Gopi,
Kumar Anil,
Mishra P. C.
Publication year - 1997
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(1997)62:1<67::aid-qua7>3.0.co;2-1
Subject(s) - chemistry , homonuclear molecule , molecule , mulliken population analysis , computational chemistry , electrophile , pyrazine , charge (physics) , chemical physics , molecular physics , stereochemistry , physics , quantum mechanics , organic chemistry , catalysis
The importance of the hybridization displacement charge (HDC) in describing molecular electrostatic potential (MEP) maps was demonstrated by studying six molecules; pyrazine N ‐oxide, para ‐nitropyridine, 5‐nitropyrimidine, 3‐nitropyridazine, N 2 , and N 2 O. It is shown that continuously distributed HDC‐corrected Löwdin charges reproduce the MEP features of these molecules, most of which have competing electrophilic sites, in agreement with ab initio results. Further, it is found that for homonuclear diatomic molecules MEP minima can be located properly using HDC‐corrected Löwdin (or HDC‐corrected Mulliken) continuously distributed charges, but these features cannot be obtained using the conventional Löwdin (or Mulliken) charges. It was shown that the order of molecular electric field (MEF) values near the different electrophilic sites becomes changed when one moves away from the molecules. Thus, pyridine‐type nitrogen atoms are the preferred binding sites close to the molecules, while at large distances, effects of oxygen atoms of the NO groups become dominant. © 1997 John Wiley & Sons, Inc.