The global conformational minimum of indan-2-ol

Here, we report measurements of the rotational spectra of normal and O-d indan-2-ol, obtained by free jet millimeter-wave absorption spectroscopy. Only lines of the most stable conformer, the one with the hydroxyl group in the axial position and with the hydroxyl hydrogen pointing towards the π system of the benzene ring, have been observed. This experimental evidence is in agreement with the results of density functional (B3LYP/6-311++G**) calculations. A partial r0 structure has been obtained.