Theoretica chimica acta

, Volume 65, Issue 1, pp 65–76 | Cite as

Transformation matrices as tool to investigate the changes in the electronic structure of reacting molecules along the reaction coordinate

  • Gernot Frenking
  • Nikolaus Heinrich
Original Investigations


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.

Key words

Transformation matrix electronic structure of transition states orbital interaction reaction mechanism 


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Copyright information

© Springer-Verlag 1984

Authors and Affiliations

  • Gernot Frenking
    • 1
  • Nikolaus Heinrich
    • 1
  1. 1.Institut für Organische ChemieTechnische Universität BerlinBerlin 12

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