Premium
Ab initio studies on the mechanism of the fluoroketene‐imine cycloaddition reaction: Via a gauche or trans intermediate
Author(s) -
Fang DeCai,
Fu XiaoYuan
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)57:6<1107::aid-qua8>3.0.co;2-x
Subject(s) - cycloaddition , double bond , chemistry , imine , ab initio , computational chemistry , reaction mechanism , stereochemistry , polymer chemistry , catalysis , organic chemistry
The cycloaddition reaction of FCH(double bond)C(double bond)O and NH 2 CH(double bond)NH leading to 2‐azetidinone was studied theoretically at the level of RHF /6–31 G and RHF /6–31 G *. Two possible mechanisms via a gauche or trans intermediate were compared. The obtained results show that the reaction proceeds in a gauche manner much easier than in a trans one. © 1996 John Wiley & Sons, Inc.