Quantum chemical analysis of isotopic effect in the [2 + 4] Diels−Alder cycloaddition reactions of naphthalene and anthracene with C2H2 and C2H4 molecules
نویسندگان
1 Department of Chemistry, Faculty of science, East Tehran branch, Islamic Azad university, Qiam Dasht, Tehran, Iran
2 Department of chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran
3 Department of Chemistry, South Tehran Branch, Islamic Azad University, Tehran, Iran
doi
10.22034/crl.2024.466034.1372چکیده
In the present article, DFT approach was used in the M06-2X/6–311G (d,p) level of theory to survey [2 + 4] Diels−Alder cycloaddition reactions of naphthalene and anthracene with C2H2 and C2H4 molecules. These reactions were analyzed energetically. Molecular orbital analysis of the reactants and products were illustrated. CC bond distance changes in the reactant, transition state and products were indicated. Thermodynamics and kinetic parameters of theses reactions were calculated. Replacing effect of hydrogens atoms of with C2H2 and C2H4 molecules with deuterium on the thermodynamics and kinetic parameters of theses reactions were explored.
