SCF wavefunctions for the azabenzene molecules were analysed to obtain a distributedmultipole description of their charge distributions. This analysis showed that the charge distribution at each carbon and nitrogen atom depends systematically on the nature of the adjacent atoms in the ring.
A distributed multipole analysis of the charge densities of some aromatic hydrocarbons
β Scribed by S.L. Price
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 527 KB
- Volume
- 114
- Category
- Article
- ISSN
- 0009-2614
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