| Issue |
MATEC Web Conf.
Volume 209, 2018
International Conference on Combustion Physics and Chemistry (ComPhysChem’18)
|
|
|---|---|---|
| Article Number | 00027 | |
| Number of page(s) | 5 | |
| DOI | https://doi.org/10.1051/matecconf/201820900027 | |
| Published online | 02 October 2018 | |
The reaction of 2-naphthyl with 1,3-butadiene: a theoretical study
1
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: mebela@fiu.edu
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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