Abstract
A low-cost computational method, based on the restricted active space CASSCF procedure, is used to simulate resonance Raman spectra of the biphenyl anion and cation radicals. Theoretical and experimental spectra are in good agreement for both compounds, for the perhydrogenated and perdeuterated derivatives. These calculations confirm that the anion has a planar structure, and encourage concluding to a twisted conformation for the cation.
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