Conformational landscapes in flexible organic molecules: 3-phenylpropanol

Abstract

3-phenylpropanol has been studied in a jet-cooled environment, using laser induced fluorescence and mass selected R2PI excitation spectroscopy of the S1 â†� S0 electronic transitions. Several conformer origins are observed for both the isolated molecule and its hydrated clusters. Partially resolved rotational band contours of the two strongest monomer features have been analysed with the aid of a new program, developed to fit experimental band contours using correlation analysis. Comparison with ab initio molecular orbital calculations, conducted at the MP2/6-31G* level for the ground state and CIS/6-31G* for the first electronically excited singlet state, allows assignment to two folded conformers with GG and AG conformations about their Cα?Cβ and Cβ?Cγ bonds. The stability of these conformers is discussed with reference to van der Waals interactions and compared to other related molecules - 2-phenylethanol, n-propyl and n-butylbenzene and 1-propanol.