Theoretical Study of the Kinetics of the Gas-Phase Reaction between Phenyl and Amino Radicals

[Image: see text] The potential energy surface (PES) of the C(6)H(5) + NH(2) reaction has been investigated by using ab initio CCSD(T)//B3LYP/6-311++G(3df,2p) calculations. The conventional transition-state theory (TST) and the variable reaction coordinate-TST (VRC-TST) have been used to predict the...

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Detalles Bibliográficos
Autores principales: Pham, Tien V., Trang, Hoang T. Tue, Huyen, Trinh Le, Nguyen, Tue Ngoc
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6977206/
https://www.ncbi.nlm.nih.gov/pubmed/31984286
http://dx.doi.org/10.1021/acsomega.9b03967

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6977206/
https://www.ncbi.nlm.nih.gov/pubmed/31984286
http://dx.doi.org/10.1021/acsomega.9b03967

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