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Quantum chemical study on the thermal Diels‐Alder reaction of cyclohexadiene and methyl crotonate
Author(s) -
Li YongHong,
Hong SanGuo,
Wang Shen,
Peng YiYuan
Publication year - 1997
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19970150105
Subject(s) - chemistry , diels–alder reaction , quantum chemical , thermal , molecular orbital , computational chemistry , quantum , photochemistry , organic chemistry , molecule , catalysis , thermodynamics , quantum mechanics , physics
AM1 molecular orbital method using the unrestricted Hartree‐Fock(UHF) calculations has been applied to investigate the thermal reaction of cyclohexadiene and methyl crotonate. The calculated results indicate that the thermal Diels‐Alder reaction proceeds to product through the concerted path and two radical pathways.