Computational illustration of reactions of Cr(CO)3(η6-Naphthalene) complex with C2X2 molecules (X = H, F, Cl)

• DFT approach was employed analysis two possible reactions of Cr(CO) 3 (η 6 -Naphthalene) complex with C 2 X 2 molecules (X = H, F, Cl). • The Diels–Alder reactions of naphthalene ring of complex with C 2 X 2 and substitution of CO ligand with C 2 X 2 were studied. • Energetic aspect of these reactions were reported. Molecular orbital analysis of the reactants and products was exemplified. • Variations of the CC bond distance for reactant, transition state and products were specified. • Computed thermodynamics and kinetic parameters of theses reactions were stated. • Replacing effect of hydrogens atoms of C 2 H 2 molecule with deuterium on the rate constant of DA reaction was described. In the current investigation, analysis of two possible reactions of Cr(CO) 3 (η 6 -Naphthalene) complex with C 2 X 2 molecules (X = H, F, Cl) was reported at the M06-2X/6-311G (d,p) level of theory. The considered reactions were [2 + 4] Diels–Alder cycloaddition reactions of naphthalene ring of complex with C 2 X 2 molecules and substitution of carbonyl ligand with C 2 X 2 molecule. Energetic aspects of these reactions were explored. Molecular orbital analyses of the reactants and products were exemplified. Variations of the CC bond distance in reactants, transition states and products were specified. Computed thermodynamics and kinetic parameters of these reactions were stated. Replacing effect of hydrogens atoms of C 2 H 2 molecule with deuterium on the rate constant of DA reaction was described.