EventsThe 22nd International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-22-05786
This submission belongs to the session B. Computational Chemistry of the event The 22nd International Electronic Conference on Synthetic Organic Chemistry
Published date
14 Nov, 2018
Citation
Anastasia Degtyarenko, Yuri Minasyan, Sergei vasilievich Zelentsov, Sergei Dmitrievich Plekhovich, quantum chemical modeling of the reaction of the interaction of acyclic nitro compounds with acetylene, in Proceedings of The 22nd International Electronic Conference on Synthetic Organic Chemistry, 15 November–15 December 2018, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-22-05786
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quantum chemical modeling of the reaction of the interaction of acyclic nitro compounds with acetylene

Anastasia Degtyarenko 1
Yuri Minasyan 2
Sergei vasilievich Zelentsov 3
Sergei Dmitrievich Plekhovich 4
1. Russia Nizhny Novgorod Federal State Autonomous Educational Institution of Higher Education "National Research Nizhny Novgorod State University named after NI Lobachevsky" (UNN) Chemical faculty Department of Photochemistry and Spectroscopy 1 maste
2. Russia Nizhny Novgorod Federal state Autonomous educational institution of higher professional education "national research Nizhny Novgorod state University. N. And. Lobachevsky" (UNN) chemical faculty Department of photochemistry and spectroscopy
3. Russia Nizhny Novgorod Federal state Autonomous educational institution of higher professional education "national research Nizhny Novgorod state University. N. And. Lobachevsky" chemical faculty Department of photochemistry and spectroscopy doctor
4. Russia Nizhny Novgorod Federal state Autonomous educational institution of higher professional education "national research Nizhny Novgorod state University. N. And. Lobachevsky" chemical faculty Department of photochemistry and spectroscopy candida
Abstract

In this paper, we studied the mechanism of the reaction of photochemical oxidation of alkynes by nitro compounds on the example of acetylene with HNO2, CH3NO2, C2H5NO2. The calculation was carried out using the program Gaussian 03 method B3PW91 with a basic set of 6-31g+(d). n the course of the work, the method of calculation and the reaction mechanism were determined, the geometry of the transition state and the activation energy were calculated.

Keywords
uantum chemistry
triplet state
acetylene
nitro compounds
transitory state
oxidation
Manuscript
Degtyarenko AI pdf.pdf
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