Normal‐coordinate analysis of β‐carotene isomers and assignments of the Raman and infrared bands

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Abstract
Normal‐coordinate calculations were performed for the all‐trans, 7‐cis, 9‐cis, 13‐cis, 15‐cis, 9, 13‐di‐cis, 9,13′‐di‐cis, 9,15‐di‐cisand 13,15‐di‐cisisomers of β‐carotene. The Raman and infrared bands of the all‐transand 15‐cisisomers in the solid state were assigned on the basis of the results of the normal‐coordinate calculations. The Raman excitation profiles of the main Raman bands of the above two isomers in cyclohexane solution reported previously were satisfactorily correlated with the calculated vibrational modes and the molecular structures in the excited electronic states. The Raman bands of the 7‐cis, 9‐cis, 13‐cis, 9,13‐di‐cis, 9,13′‐di‐cis, 9,15‐di‐cisand 13,15‐di‐cisisomers were assigned. The vibrational modes assigned to the Raman bands characteristic of thecisisomers were analysed in detail.

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