Fang Decai, Fu Xiaoyuan. Ab Initio Study on the Mechanism of Cycloaddition of Ketene with Formaldehyde[J]. Chinese Journal of Chemical Physics , 1993, 6(1): 23-28.
Citation:
Fang Decai, Fu Xiaoyuan. Ab Initio Study on the Mechanism of Cycloaddition of Ketene with Formaldehyde[J]. Chinese Journal of Chemical Physics , 1993, 6(1): 23-28.
Fang Decai, Fu Xiaoyuan. Ab Initio Study on the Mechanism of Cycloaddition of Ketene with Formaldehyde[J]. Chinese Journal of Chemical Physics , 1993, 6(1): 23-28.
Citation:
Fang Decai, Fu Xiaoyuan. Ab Initio Study on the Mechanism of Cycloaddition of Ketene with Formaldehyde[J]. Chinese Journal of Chemical Physics , 1993, 6(1): 23-28.
Ab Initio Study on the Mechanism of Cycloaddition of Ketene with Formaldehyde
The cycloaddition reaction of ketene and formaldehyde, leading to 2-oxetanone, has been studied theoretically by means of RHF/3-21G. This reaction is believed to be nonsynchronous and concerted, taking place through a twisted four membered ring transition state. Two types of frontier orbital interaction are involved in this reaction. The activation barrier is calculated to be 123.1kJ/mol （MP2/3-21G result）.
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