Quantum chemical analysis of isotopic effect in the [۲ + ۴] Diels−Alder cycloaddition reactions of naphthalene and anthracene with C۲H۲ and C۲H۴ molecules

In the present article, DFT approach was used in the M۰۶-۲X/۶–۳۱۱G (d,p) level of theory to survey [۲ + ۴] Diels−Alder cycloaddition reactions of naphthalene and anthracene with C۲H۲ and C۲H۴ 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 C۲H۲ and C۲H۴ molecules with deuterium on the thermodynamics and kinetic parameters of theses reactions were explored.

کلیدواژه ها:

naphthalene ، anthracene ، Diels-Alder reaction ، Thermodynamics parameters ، Rate constant ، isotopic effect