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.