The importance of the hybridization displacement charge HDC in describing molecular ลฝ . 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
โฆ LIBER โฆ
Effect of optimised hybridization displacement charge on the description of molecular electrostatic potentials of some substituted acetaldehydes
โ Scribed by C Gopi Mohan; C H Suresh; P C Mishra
- Book ID
- 112920825
- Publisher
- Indian Academy of Sciences,Royal Society of Chemistry
- Year
- 1996
- Tongue
- English
- Weight
- 849 KB
- Volume
- 108
- Category
- Article
- ISSN
- 0253-4134
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Electrostatic potential maps of certain biologically important molecules (guanine, adenine, cytosine, thymine, and two conformers of glycine) were studied employing a "hybridization displacement charge (HDC)" correction to Lowdin charge distributions and using the conventional Mulliken charge distri