The Reaction of o‐Benzyne with Vinylacetylene: An Unexplored Way to Produce Naphthalene

• Published in: Chemphyschem Vol. 23; no. 2; pp. e202100758 - n/a
• Main Authors: Monluc, Lisa, Nikolayev, Anatoliy A., Medvedkov, Iakov A., Azyazov, Valeriy N., Morozov, Alexander N., Mebel, Alexander M.
• Format: Journal Article
• Language: English
• Published: Germany Wiley Subscription Services, Inc 19.01.2022
• Subjects: Ab initio calculations; Chemical bonds; Exothermic reactions; Mathematical analysis; Naphthalene; ortho-benzyne; polycyclic aromatic hydrocarbons; Potential energy; potential energy surface; Radicals; rate constant; Rate constants; ortho-benzyne; Ab initio calculations; polycyclic aromatic hydrocarbons; rate constant; potential energy surface

The mechanism and kinetics of the reaction of ortho‐benzyne with vinylacetylene have been studied by ab initio and density functional CCSD(T)‐F12/cc‐pVTZ‐f12//B3LYP/6‐311G(d,p) calculations of the pertinent potential energy surface combined with Rice‐Ramsperger‐Kassel‐Marcus ‐ Master Equation calcul...