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A MINDO/3 study of the hetero-Diels–Alder reaction

✍ Scribed by Ikchoon Lee; Eun Sook Han; Jae Young Choi

Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
438 KB
Volume
5
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 MIND0/3 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.

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