The Journal of Chemical Physics · 1975 · 168 citations · 22 references
Natural SciencesChemistryPhysicsPhysical ChemistrySpectroscopic AnalysisSpectroscopyMolecular Orbital TheoryMolecular SpectroscopyMolecular SymmetryRaman SpectroscopyVibrational SpectroscopyVibrational StructureMolecular Vibrational OvertonesRaman ScatteringRaman SpectraRaman Spectral AssignmentSpectral Line Shape AnalysisTorsional PotentialsTorsional SplittingVibrational Mode Assignment
A series of 10 lines in the Raman spectrum of 1,3-butadiene has been observed and assigned as torsional overtones. An analysis of the data leads to a potential of the form V (φ) = 𝒥4i=1(Vi/2) (1 − cosiφ). The less stable species is found to be in the cis configuration with a cis–trans energy difference of 873 cm−1. The barrier for trans → cis interconversion was found to be 2504 cm−1.
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