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| - Characterization of Rotameric Mixtures in o- and m-SubstitutedBenzaldehydes by Matrix Isolation IR Spectroscopy
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| - The cis and trans conformers of benzaldehydes substituted in the o- or m-positions by Cl or CNcan be differentiated by IR spectroscopy in Argon matrices. Partial photochemical rotamerizationallows assignment of the IR bands and establishment of their relative intensities in pairs of rotamers,which permits, in turn, quantitation of equilibrium compositions prior to photolysis. The observedspectra and equilibrium compositions are in very good agreement with the predictions of vibrationalspectra and free energy differences from B3LYP/6-31G* calculations. The present work representsthe first attempt to quantitate the small contributions that the cis rotamers make to the room-temperature equilibrium compositions of the two o-substituted benzaldehydes. The results for them-substituted derivatives are compared to earlier estimates based on other methods.
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