The Aromaticity of Diamino-Dinitro-Diaza-Benzenes

Selcuk Gumus

doi:10.3390/ecsoc-14-00389

Previous Article in event

The theoretical study of bisphosphonate derivatives as drug for inhibition of cancer

Next Article in event

Analysis of possible reasons of R correlation coefficients decrease in the diagrams: basic spectral parameters diHin NMR 1H spectra of monosubstituted benzenes dependencies upon substituent X constants s

Next Article in session

Computational Studies of Water Splitting by Using Ruthenium Organometalic Compounds

The Aromaticity of Diamino-Dinitro-Diaza-Benzenes

Selcuk Gumus

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

Published: 22 October 2010 by MDPI in The 14th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry

https://doi.org/10.3390/ecsoc-14-00389

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

View paper

73 Reads
0 Recommendations

Selcuk Gumus