Norcaradiene-cycloheptatriene substituted in position 7: Investigation of the valence isomerization equilibrium


Guzel Y. , Saripinar E. , Yildirim I.

MONATSHEFTE FUR CHEMIE, vol.127, no.5, pp.513-517, 1996 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 127 Issue: 5
  • Publication Date: 1996
  • Doi Number: 10.1007/bf00807076
  • Title of Journal : MONATSHEFTE FUR CHEMIE
  • Page Numbers: pp.513-517

Abstract

The valence isomerism of a series of noncaradiene-cycloheptatriene compounds is investigated. Geometry and energy calculations allow to explain the nature of the transitions. Peculiarities of equilibrium shifts between different structures depending on the substituent at position 7 (X = CH3, NH2, CHO, CN) are discussed. The nature of the interaction between the substituent X and the ring (sigma- or pi-interaction) is investigated.