title: IR mass-resolved spectroscopy of complexes without chromophore: cyclohexanol·(H2O)n, n = 1-3 and cyclohexanol dimer.
abstract: 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 IR(3) technique [I. León, R. Montero, F. Castaño, A. Longarte, and J. A. Fernández, 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·(H2O)1 to a structure in which water is accepting a proton from cyclohexanol's OH group, and those of cyclohexanol·(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.
authors.affiliation: Department of Physical Chemistry, Faculty of Science and Technology, University of the Basque Country-UPV∕EHU, Barrio Sarriena s∕n, Leioa 48940, Spain.
authors.forename: Iker
authors.initials: I
authors.lastname: León
authors.forename: Raúl
authors.initials: R
authors.lastname: Montero
authors.forename: Asier
authors.initials: A
authors.lastname: Longarte
authors.forename: José A
authors.initials: JA
authors.lastname: Fernández