IR mass-resolved spectroscopy of complexes without chromophore: Cyclohexanol • (H2O)n, n=1-3 and cyclohexanol dimer

Mass-resolved IR spectra of cyclohexanol-water clusters and cyclohexanol dimer in supersonic expansions are presented for the first time. A combination of ns and fs IR lasers made possible recording such spectra without inclusion of a chromophore or a messenger atom. Furthermore, employment of the recently developed IR3 technique [I. Leon, R. Montero, F. Castano, A. Longarte, and J. A. Fernandez, J. Phys. Chem. A 116, 6798 (2012)] allowed us to discriminate between the contribution of different species to the IR spectrum. Comparison of the experimental spectra with the predictions at the M06-2X/6-311++G(d,p) calculation level confirmed the assignment of the spectrum of cyclohexanol center dot (H2O)(1) to a structure in which water is accepting a proton from cyclohexanol's OH group, and those of cyclohexanol center dot (H2O)(2,3) to structures with cyclic hydrogen bond networks. A comparative analysis of the results obtained with those reported on other aromatic alcohols is also offered. (C) 2013 AIP Publishing LLC.