MONATSHEFTE FUR CHEMIE, cilt.127, sa.5, ss.513-517, 1996 (SCI-Expanded)
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.