Journal of the Chemical Society Perkin Transactions 1 · 1976 · 40 citations · 0 references
Natural SciencesChemistryComputational ChemistryMolecular PhysicsOrganic ChemistryConformational AnalysisConformational ChangeCoordination ChemistryHeterocyclic ChemistryHeterocyclic CompoundsMolecular SymmetryBoat ConformationBondingHeterocyclic AromaticityHeterocyclic ReactivityStrain EnergySubstituent Effects On Cyclooctyne ReactivitySubstituent Effects On Ring ConformationTemperature Dependence
The temperature dependence of the n.m.r. spectra of a number of heterocyclic analogues (2) of 5,6,7,12-tetrahydrodibenzo[a,d]cyclo-octene has been interpreted in terms of the interconversion of chair- and boat-like conformations. These interpretations have been supported by strain energy calculations, and there is a useful correlation between the activation parameters determined by variable temperature n.m.r. spectroscopy and the results provided by these calculations. The 12-oxodibenz[c,f]azocine derivative (2I) apparently exists preferentially in a boat conformation as a consequence of a weakly bonding interaction between N(6) and the C(12) carbonyl function.