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A MINDO /3 study of the hetero‐Diels–Alder reaction
Author(s) -
Lee Ikchoon,
Han Eun Sook,
Choi Jae Young
Publication year - 1984
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540050615
Subject(s) - mindo , saddle point , reaction coordinate , paraboloid , potential energy surface , coordinate system , chemistry , transition state , computational chemistry , cartesian coordinate system , conjugate , surface (topology) , mathematics , geometry , mathematical analysis , molecule , organic chemistry , catalysis
The transition states involved in the hetero‐Diels–Alder reactions of acrylaldehyde–ethylene and butadiene–formaldehyde systems were characterized using an efficient method of locating a saddle point on the energy surface of two coordinates calculated with MINDO /3 method. It has been shown that parallel transition and rotation of the conjugate coordinate frame lead to the reaction and orthogonal coordinate system on the hyperbolic paraboloid energy surface. It was concluded that the method we adopted is similar to the “ X ‐method” but is much simpler to apply to real reaction systems.