Reaction of cyclopentadienyl and methyl radicals

Reaction of cyclopentadienyl and methyl radicals

Geometries and potential energies of reagents, products, and intermediate states for the reaction between cyclopentadienyl (C5H5) and methyl (CH3) radicals are found by means of ab initio quantum mechanical methods CCSD(T)/cc-pVTZ-f12, B2PLYPD3/AUG-CC-PVDZ and B3LYP/6-311G. Basing on the analysis of...

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Bibliographic Details
Main Authors: Vladislav S. Krasnoukhov, Aleksander M. Mebel, Igor P. Zavershinskiy, Valeriy N. Azyazov
Format: Article
Language:English
Published: Samara National Research University 2017-03-01
Series:Journal of Biomedical Photonics & Engineering
Subjects:
Combustion
methyl
cyclopentadienyl
benzene
fulvene
PANs
quantum chemistry calculations
reaction pathways
rate constant
Online Access:http://jbpe.ssau.ru/index.php/JBPE/article/view/3131

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http://jbpe.ssau.ru/index.php/JBPE/article/view/3131

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