An MNDO Study of the Gyclpaddition Reaction of Garbene with Butene

Abstract

Abstract: The reaction pathways of singlet and triplet carbens with ethylene, cis-2-butene and trans-2-butene have been studied by means of MNDO. metho. The reasonable explanation of either cis- or trans-2-butene with triplet carbeneto form the mixtrue of cis- and trans- 1,2-dimethyl cyclopropane has been given, The. reaction activation barriers of singlet carbene with cis- and trans-2-butene, using MNDO-CIcalculation, are 53.05. and. 57.23kJ/mol, respectively. The reaction mechanism is discussed briefly in the light of frontier orbital theory.

Key words: Carbene, Cycloaddition, MNDO-CI

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Yan Deyi, Su Shuangquan, Tang Dinghua . An MNDO Study of the Gyclpaddition Reaction of Garbene with Butene[J]. Chem. J. Chinese Universities, 1988, 9(12): 1263.

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An MNDO Study of the Gyclpaddition Reaction of Garbene with Butene

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