Computational study of polycyclic aromatic hydrocarbons growth by vinylacetylene addition
Abstract
The growth of polycyclic aromatic hydrocarbons (PAH) can proceed via multiple chemical mechanisms. The mechanism of naphthyl radical and vinylacetylene (C4H4) addition reaction has been systematically investigated in this computational study. A combination of DFT/B3LYP/6-311+G(d,p), CCSD/6-311+G(d,p) and CBS-QB3 methods were performed to calculate the potential energy surfaces. It revealed that the products, including phenanthrene, anthracene, a...
Paper Details
Title
Computational study of polycyclic aromatic hydrocarbons growth by vinylacetylene addition
Published Date
Apr 1, 2019
Journal
Volume
202
Pages
276 - 291
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