ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The cycloaddition reaction of ketene and methylenimine, leading to 2-azetidinone, has been studied theoretically by RHF/3-21G and IRC. This reaction is believed to be nonsynchronous and concerted, taking place through a twisted transition state. Four π orbitals are involved in this reaction, which is a “2 × [1 + 1]”-type cycloaddition. In the course of the reaction, rotation of the methylene group instead of oxygen in ketene was ascertained. The activated barrier is calculated to be 33.9 kcal/mol. © 1992 John Wiley & Sons, Inc.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560430506
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