화학공학소재연구정보센터
Chemical Physics Letters, Vol.546, 144-149, 2012
A study on the aromaticity and magnetotropicity of 10 pi-electron azapentalene derivatives
Using toplogical resonance energy and the magnetic resonance energy methods, we examined the aromaticity of those 3a-azapentalene derivatives which have only nitrogen as ring heteroatoms. The local aromaticity of two five-membered rings was studied using bond resonance energy, circuit resonance energy, and ring current (RC) methods. We found that the five-membered rings which contain the -NH- group exhibit less local aromaticity than the adjoining five-membered rings which do not contain the -NH- group. In respect to individual rings, the distributions we obtained of large diatropic RC values are consistent with the nucleus-independent chemical shift values. Crown Copyright (C) 2012 Published by Elsevier B.V. All rights reserved.