Bulletin of the Chemical Society of Japan · 1986 · 15 citations · 8 references
Natural SciencesChemistryPhysicsComputational ChemistryOrganic ChemistryQuantum ChemistryConformational AnalysisConformational ChangeMolecular Orbital TheoryStructure-function RelationshipsConformational Transition StatesIsomerization ProcessesIsomerization ReactionsMolecular Conformation AnalysisMolecular Orbital AnalysisStructural DependenceSubstituent Effects On ConformationTransition States In Conformational Changes
Abstract The conformation of 9,9′-bifluorenylidene and the E→Z isomerization of its derivatives were examined by a two-configuration SCF calculation with the MINDO/3 approximation. The twisted conformation was calculated to be more stable than the folded one. The E–Z isomerization occurs between two twisted conformers and the 90°-twisted structure is the transition state. The structural dependence of the rotational barrier of the isomerization is discussed.
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