Identification of two conformers of 5-indanol in a supersonic free jet

Abstract

Two conformational isomers of 5-indanol have been identified in a supersonic jet expansion and their S0 ↔ S1 vibronic spectra have been investigated using laser induced fluorescence excitation, dispersed fluorescence and UV–UV hole-burning spectroscopy. Two conformational isomers appear due to the orientation of the –OH group at the 5-position of the benzene ring. The puckering C(1)H2 frequency has been assigned with the aid of theoretical calculations. The experimental observations have been interpreted by the predicts of ab initio electronic structure calculations performed at the HF/6-31+G and MP2/6-31G level of theories.