EventsThe 20th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-20-e016
This submission belongs to the session e. Computational Chemistry of the event The 20th International Electronic Conference on Synthetic Organic Chemistry
Published date
01 Nov, 2016
Citation
Sergey Plehovich, Sergei V. Zelentsov, Yuri V. Minasyan, Quantum-chemical modeling of the photo-oxidation reaction of acetylene nitro compounds, in Proceedings of The 20th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2016, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-20-e016
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Quantum-chemical modeling of the photo-oxidation reaction of acetylene nitro compounds

Sergey Plehovich 1
Sergei V. Zelentsov 1
Yuri V. Minasyan 1
1. NNGU
Abstract

The simulation of photooxidation reaction of acetylene by triplet nitro compounds was performed by means of the uB3LYP/6-31g+(d) quantum chemistry method. HNO2 was selected as an oxidizing agent, and acetylene was used as a substrate in quantum chemistry calculations of the reactions giving glyoxal as a product. The final product is obtained in four stages, the transition state geometry and activation energy were determined for all steps involved.

Keywords
uB3LYP
reaction mechanism
the triplet state
transitional state
imaginary frequency.
Manuscript
Plehovich.pdf
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