quantum chemical modeling of the reaction of the interaction of acyclic nitro compounds with acetylene

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

Published: 14 November 2018 by MDPI in The 22nd International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry

https://doi.org/10.3390/ecsoc-22-05786

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

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