Azyazov, V.N.

Mebel, A.M.

Oleinikov, A.D.

Samara University

96  The reaction of 2-naphthyl with 1,3-butadiene: a theoretical study A.D. Oleinikov1, V. N. Azyazov1,2, A. M. Mebel1,3  1 Samara National Research University (34, Moskovskoye Shosse, Samara, Russia, 443086) 2 Lebedev Physical Institute (221, Novo-Sadovaya, Samara, Russia, 443011) 3 Florida International University (SW 8th St, Miami, 33199, USA)  Recently obtained experimental and theoretical results of the investigation of the reaction of 1-naphthyl plus 1,3-butadiene defy the thesis that PAH growth is predominantly a high temperature phenomenon1. This work is devoted to theoretical investigation of 2-naphthyl + 1,3-butadiene reaction to complete the understanding of formation mechanisms of dihydrophenanthrene and dihydroanthracene 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 were calculated at G3(MP2,CC)//B3LYP/6-311G   Figure 1. The pathway for the reaction of 2-naphthyl plus 1,3-butadiene depicting hydrogen-loss channels from various C14H13 adducts.  References: 1. Thomas, A. M., Lucas, M., Yang, T., Kaiser, R. I., Fuentes, L., Belisario-Lara, D., & Mebel, A. M. (2017). A Free Radical Pathway to Hydrogenated Phenanthrene in Molecular Clouds Low Temperature Growth of Polycyclic Aromatic Hydrocarbons, ChemPhysChem 2017, 18, 1971-1976.   

The reaction of 2-naphthyl with 1,3-butadiene: a theoretical study

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The reaction of 2-naphthyl with 1,3-butadiene: a theoretical study

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