Abstract

Chirality of macrolide antibiotics (MA) are theoretically analyzed with absorption spectroscopy, electronic circular dichroism (ECD) and Raman optical activity (ROA) spectra. Physical mechanism of optical properties is revealed by the coupling interactions of transition electric dipole moments, transition magnetic dipole moments and transitional electric quadrupole moments. Our results demonstrate that S 3 excited state is of strong linear optical absorption; while S 1 excited state is of strong ECD. The ROA spectra excited with the resonance S 3 electronic transition can well reveal the chirality of MA. Our two dimensional (2D) and three dimensional (3D) visualization analysis methods clearly demonstrate the relationship between vibrational modes of ROA and interactions of electric and magnetic coupling. Our results can visually promote deeper understanding physical mechanism of molecular chirality and extending potential applications on the analysis of molecular chirality.

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