Decomposition of activation barrier of the Aza-Diels-Alder in the presence of PHX2 (X=F, Cl, Br)
کد مقاله : 1320-PHYSCHEM20
فرشته یعقوبی *
چکیده مقاله:
The effect of PHX2 (X=F, Cl, Br) on the activation barriers of H2C=NNH2 (dienophile) and 1,3-butadiene (diene) cycloaddition has been explored by means of density functional theory (DFT) and energy decomposition analysis (EDA). For these cycloadditions, the activation barriers were investigated using activation strain model and decomposition of the activation barrier (〖∆E〗^‡) into orbital interaction (∆Eorb), electrostatic interaction (∆Eelstat), pauli repulsion (∆Epauli) and distortion energy (∆Edist) was reported. Also, the relationship between interaction energies and distortion energies of transition states these cycloadditions were investigated. The results show that in the presence of PHX2 (X= F, Cl, Br), distortion energy of diene and dienophile decreased and also the interaction energies between reactants increased. Therefore, in presence of PHX2 (X= F, Cl, Br), activation barrier for this cycloaddition decreased.
کلیدواژه ها:
“Aza-Diels-Alder”“density functional theory”“energy decomposition analysis”“activation strain model”
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