Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics
Abstract
The degree of aromaticity of six-membered monoheterocycles with IV–VI group heteroatoms (C6H5X, where X = SiH, GeH, N, P, As, O+, S+, Se+) was analyzed using the results of ab initio calculations at the MP2/cc-pvtz level. Values of common aromaticity indices including those based on electronic delocalization properties, structural–dynamic features and magnetic properties all indicate high aromaticity of all considered heterocycles. A decrease in aromaticity is observed with increasing atomic number of the heteroatom, except in the case of the
- This article is part of the themed collection: Aromaticity, electron delocalisation, and related molecular properties