EventsThe 14th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-14-00389
This submission belongs to the session e. Computational Chemistry of the event The 14th International Electronic Conference on Synthetic Organic Chemistry
Published date
22 Oct, 2010
Citation
Selcuk Gumus, The Aromaticity of Diamino-Dinitro-Diaza-Benzenes, in Proceedings of The 14th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2010, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-14-00389
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The Aromaticity of Diamino-Dinitro-Diaza-Benzenes

Selcuk Gumus 1
1. Yuzuncu Yil University, Faculty of Arts and Sciences, Department of Chemistry, 65080, Kampus, Van, Turkey
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
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