Abstract
The calculation of the transformation matrix between the molecular orbitals of the transition state and the educt provides detailed information on the alteration and interaction of the MO’s along the reaction coordinate. This is demonstrated for four different kinds of reactions: (a) Conrotatory ringopening of cyclobutene; (b) Addition of methylene to ethylene; (c) Nucleophilic substitution of CH3CN and CH3NC by CN−; (d) 1,2 Rearrangement of methylcarbene to ethylene. MNDO has been employed for the calculations but any other method may be used as well.
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