MATEC Web Conf.
Volume 209, 2018International Conference on Combustion Physics and Chemistry (ComPhysChem’18)
|Number of page(s)||5|
|Published online||02 October 2018|
The reaction of 2-naphthyl with 1,3-butadiene: a theoretical study
Samara National Research University, 443086, Samara, Russian Federation
2 Florida International University, FL 33199, Miami, USA
3 Lebedev Physical Institute, 443011, Samara, Russian Federation
* Corresponding author: firstname.lastname@example.org
This work is devoted to a theoretical study of the 2-naphthyl + 1,3-butadiene reaction aimed at understanding the hydrogen-loss mechanism in the reactions of n-naphthyl (n=1,2) with 1,3-butadiene. All intermediates and transition states, their vibrational frequencies and zero-point vibrational energies, and the potential energy diagram were calculated at the G3(MP2,CC)//B3LYP/6-311G** theoretical level. The estimate of the reaction rate constant gives the order of 10-13 cm3 molecule-1 s-1 at temperatures below 500 K.
© The Authors, published by EDP Sciences, 2018
This is an open access article distributed under the terms of the Creative Commons Attribution License 4.0 (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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