Activation Strain Model and Energy Decomposition Analysis in the Nitroso Diels Alder cycloaddition

Nitroso Diels Alder Reaction is an attractive strategy for important organic compounds synthesis. In this work, activation strain model (ASM) and energy decomposition analysis (EDA) were used to calculate the barrier energy for CH۳N=O and ۱,۳‒butadiene cycloaddition reaction in the absence and in the presence of PO۲F. The results of this study showed that PO۲F decreases the activation barrier of formation NDA reaction of the CH۳N=O and ۱,۳‒butadiene. Also results show that there is a good correlation between activation energies and distortion energies for all the NDA reactions studied here

Keywords:

Nitroso Diels Alder , activation strain model , energy decomposition analysis , PO۲F