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Quantum chemical study on the thermal Diels-Alder reaction of cyclohexadiene and methyl crotonate
Abstract
AM1 molecular orbital method using the unrestricted Hartree-Fock(UHF) calculations has been applied to investigate the thermal reaction of cyclohexadiene and methyl crotonate. The calculated results indicate that the thermal Diels-Alder reaction proceeds to product through the concerted path and two radical pathways.
