The theoretical study of aromaticity in N-heteroatom compounds
β Scribed by Weibo Dong; Haijun Wang; Qingyu Ge; Lei Wang
- Publisher
- Springer
- Year
- 2007
- Tongue
- English
- Weight
- 241 KB
- Volume
- 18
- Category
- Article
- ISSN
- 1040-0400
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A systematic estimation of aromaticity in oxocarbon acids, their dianions, squaramide and its complex with the ammonium cation have been studied using structural and magnetic criteria. Results based on Nucleus Independent Chemical Shift (NICS) predict that deltic and squaric acids and their dianions
## Abstract Currentβdensity maps, calculated at the ab initio RHF//6β31G\*\*/CTOCDβDZ level, show no significant Ο ring current in planar equilateral geometries of neutral and dianionic [__N__]radialenes, oxocarbons and thiocarbons C~__N__~Y~__N__~^__qβ__^ (Y=CH~2~, O, S; __N__=4, 5, 6; __q__=0 (1β