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Ab Initio Construction of Quasiadiabatic Potential‐Energy Surfaces for Cycloaddition Reactions of Ethene and Substituted Allylic Cations
Author(s) -
Lee TiehSheng,
Ou MingChiu,
Gau YangFang,
Lien MinHsiung
Publication year - 1991
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199100055
Subject(s) - chemistry , cycloaddition , allylic rearrangement , ab initio , substituent , computational chemistry , ab initio quantum chemistry methods , symmetry (geometry) , medicinal chemistry , organic chemistry , catalysis , molecule , geometry , mathematics
The nature of some well known 2π + 2π cycloaddition reactions was studied by explicit construction of the quasiadiabatic potential‐energy surfaces for the cycloaddition of ethene and various monosubstituted allylic cations. Such surfaces determined by ab initio MO computations are particularly suitable for analysis of symmetry selection rules. By examining the characteristics of such surfaces, we have studied the substituent effect and the role played by the positive charge in such systems. Qualitative discussion based on simplified MO, involving fewer electrons, is also given.