| Abstract
| - 2-Indanol in its most stable form is stabilized by internal hydrogen bonding, which exists between the hydroxylhydrogen atom and the π-cloud of the benzene ring. A comprehensive ab initio calculation using the MP2/cc-pVTZ level of theory showed that 2-indanol can exist in four possible conformations, which can interchangethrough the ring-puckering vibration and the internal rotation of the OH group on the five-membered ring. Apotential energy surface in terms of these two vibrational coordinates was calculated. Density functionaltheory calculations were used to predict the vibrational frequencies and to help in normal mode assignments.Fluorescence excitation spectra of 2-indanol confirm the presence of the four conformers in the electronicground and excited states. The spectral intensities indicate that, at 90 °C, 82% of the molecules exist in itsmost stable form with the intramolecular hydrogen bonding. The other isomers are present at approximately11, 5, and 3%. The MP2/6-311++G(d,p) calculation predicts a distribution of 70, 13, 9, and 8% at 90°C, theexperimental sample temperature.
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