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

Publisher Website
Google Scholar
Abstract
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.

This publication has 23 references indexed in Scilit: