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Ring Current and Aromaticity in Annulenes

✍ Scribed by A. Verbruggen


Publisher
Wiley (John Wiley & Sons)
Year
2010
Weight
135 KB
Volume
91
Category
Article
ISSN
0037-9646

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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 

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We have studied magnetism and aromaticity of polycyclic ring systems by analyzing ring currents for different circulations in these molecules. The technique employed for calculating ring currents uses correction vectors which implicitly includes all the eigenstates of the Hamiltonian in the space of