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The theoretical study of aromaticity in N-heteroatom compounds

✍ 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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## Abstract Current‐density maps, calculated at the ab initio RHF//6–31G\*\*/CTOCD‐DZ level, show no significant Ο€ ring current in planar equilateral geometries of neutral and dianionic [__N__]radialenes, oxocarbons and thiocarbons C~__N__~Y~__N__~^__qβˆ’__^ (Y=CH~2~, O, S; __N__=4, 5, 6; __q__=0 (1