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The Aromaticity of Diamino-Dinitro-Diaza-Benzenes
Published: 22 October 2010 by MDPI in The 14th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Abstract: The aromaticities of all possible dinitro, diamino substituted diaza derivatives of benzene; pyrazine, pyrimidine and pyridazine, have been investigated by computational calculations at the level of B3LYP/6-31G(d,p). The NICS (0), NICS (0.5), NICS (1.0) data have been reported herein. 2_5,6A_2,4N and 3_2,3A_5,6N are found to be the most aromatic structures among all. The results indicated that, the more closer the nitro groups to the aza points, the more aromatic the structure.
Keywords: Aromaticity, NICS, pyridazine, pyrimidine, pyrazine