The cycloaddition reaction of ketene and formaldehyde,lesding to 2- oxetanone,has been studied theoretically by means of RHF/3-21G.This reaction is believed to be nonsynchronous but concerted,taking place through a tw...The cycloaddition reaction of ketene and formaldehyde,lesding to 2- oxetanone,has been studied theoretically by means of RHF/3-21G.This reaction is believed to be nonsynchronous but concerted,taking place through a twisted four membered ring transition state.Two types of frontier orbital interactions are involved in this reaction.The activation barrier is calculated to be 123.1KJ/mol (MP2/3-21G result).展开更多
基金This project is supported by Foundation of National Education Committee and Natural Science Fund of China
文摘The cycloaddition reaction of ketene and formaldehyde,lesding to 2- oxetanone,has been studied theoretically by means of RHF/3-21G.This reaction is believed to be nonsynchronous but concerted,taking place through a twisted four membered ring transition state.Two types of frontier orbital interactions are involved in this reaction.The activation barrier is calculated to be 123.1KJ/mol (MP2/3-21G result).
