Influence of hybridization displacement charge on the description of electrostatic potentials of molecules with multiple electrophilic sites
✍ Scribed by C. Gopi Mohan; Anil Kumar; P. C. Mishra
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 279 KB
- Volume
- 62
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
The importance of the hybridization displacement charge HDC in describing molecular Ž . electrostatic potential MEP maps was demonstrated by studying six molecules; pyrazine N-oxide, para-nitropyridine, 5-nitropyrimidine, 3-nitropyridazine, N , and N O. It is 2 2
shown that continuously distributed HDC-corrected Lowdin 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 Ž molecules MEP minima can be located properly using HDC-corrected Lowdin or . HDC-corrected Mulliken continuously distributed charges, but these features cannot be Ž . obtained using the conventional Lowdin or Mulliken charges. It was shown that the Ž . 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.