Citation: De Cai FANG, Xiao Yuan FU. AB INITIO STUDIES ON THE REACTION MECHANISH OF CYCLOADDITION OF KETENE AND FORMALDEHYDE[J]. Chinese Chemical Letters, ;1992, 3(5): 367-368. shu

AB INITIO STUDIES ON THE REACTION MECHANISH OF CYCLOADDITION OF KETENE AND FORMALDEHYDE

Chemistry Department Beijing Normal University Boijing 100875

Received Date: 26 December 1991

The cycloaddition reaction of ketene and formaldehyde, lesding to 2-oxetanone, has been studied theoretically by means of RHF/3-21G.This reactionis believed to be nonsynchronous but concerted, taking place through a twistedfour membered ring transition state.Two types of frontier orbitalinteractions are involved in this reaction.The activation barrier iscalculated to be 123.1KJ/mol (MP2/3-21G result)
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