EventsThe 19th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-19-e015
This submission belongs to the session e. Computational Chemistry of the event The 19th International Electronic Conference on Synthetic Organic Chemistry
Published date
04 Nov, 2015
Citation
Dmitriy Fomichev, Dmitriy Ovsyannikov, Nikolay Kryukov, Sergei Zelentsov, Computational Study of Photooxidation of 1,1-dimethylhydrazine by nitromethane, in Proceedings of The 19th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2015, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-19-e015
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Computational Study of Photooxidation of 1,1-dimethylhydrazine by nitromethane

Dmitriy Fomichev 1
Dmitriy Ovsyannikov 1
Nikolay Kryukov 1
Sergei Zelentsov 1
1. Lobachevsky State University of Nizhni Novgorod
Abstract

In present work we would like to propose a mechanism of photooxidation of 1,1-dimethylhydrazine with nitromethane in the triplet state. The point of interest in this reaction is reactivity of nitromethane, which varies in different excited states. We determined some energetic properties using MCSCF and DFT methods with 6-311G(d) basis set for all atoms. The interaction between nitromethane and 1,1-dimethylhydrazine in the triplet state proceeds very quick (the activation energy is 3.5 kcal·mol-1) due to electrons are localized at oxygen atoms. Products of this reaction are: N-metylmethaneimine, molecular hydrogen and nitrogen and dimethylamine.

Keywords
nitromethane
1,1-dimethylhydrazine
photooxidation
triplet
casscf
AIM theory
Manuscript
Ovsyannikov_DMH.pdf
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