Calculation and comparative analysis of IR spectra of (22S,23S)-24-epibrassinolide and (22S,23S)-28-homobrassinolide

A consistent calculation of frequencies and intensities of normal vibrations of some steroid phytohormones having biological activity ( (22S,23S)-24-epibrassinolide and (22S,23S)-28-homobrassinolide molecules) is performed within an original approach combining a classical normal mode vibration analysis by the molecular mechanics method and a quantum chemical estimation of absolute intensities. Based on a comparison of the experimental and theoretical spectral absorption curves the interpretation of IR spectral absorption bands is given for the first time and the effect of structural differences within the side chain of these molecules on the formation of their IR spectra in the range 1500-950 cm−1 is estimated.