Electronic and infrared spectroscopy of chiral (±)-cis-1-amino-indan-2-ol in a supersonic jet

The structure of isolated (±)-cis-1-amino-indan-2-ol in a supersonic jet has been investigated by laser-induced fluorescence (LIF) excitation, single vibronic level (SVL) emission and double resonance IR–UV spectra. Two conformers, whose S0–S1 transition origins are separated only by 3 cm−1, have been characterised by their dispersed emission and their IR absorption in the region of the CH, NH and OH stretch. The two observed species have been assigned with the aid of Density Functional Theory (DFT) calculation at the B3LYP/6-31 G** level of theory to the two lowest energy structures involving an intramolecular hydrogen bond between the OH and NH2 groups. The ground state vibrational modes obtained from SVL emission for low frequency and IR spectra for high frequency modes have been compared with the calculated harmonic frequencies.