Ring Current and Aromaticity in Annulenes
β 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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π SIMILAR VOLUMES
## 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
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