Theoretica chimica acta

, Volume 24, Issue 4, pp 389–392 | Cite as

CNDO/2 calculation of prototropic rearrangement in cyclopentadiene

  • G. A. Shchembelov
  • Yu. A. Ustynyuk


A self-consistent procedure has been worked out for the optimisation of geometrical parameters of ground and transition states of molecular systems and chemical reactions. For cyclopentadiene molecule, the CNDO/2 method is used to calculate a number of the geometrical configurations which lie at the reaction co-ordinates corresponding to possible channels of the proton migration.


Physical Chemistry Migration Inorganic Chemistry Organic Chemistry Transition State 
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Copyright information

© Springer-Verlag 1972

Authors and Affiliations

  • G. A. Shchembelov
    • 1
  • Yu. A. Ustynyuk
    • 1
  1. 1.NMR Laboratory, Chemical DivisionM.V. Lomonosov State UniversityMoscow

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