ISSN:
1432-2234
Keywords:
Transformation matrix
;
electronic structure of transition states
;
orbital interaction
;
reaction mechanism
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00552300
Permalink