title: Competition between inter- and intra-molecular hydrogen bonding: An infrared spectroscopic study of jet-cooled amino-ethanol and its dimer.
abstract: The Fourier transform IR vibrational spectra of amino-ethanol (AE) and its dimer have been recorded at room temperature and under jet-cooled conditions over the far and mid infrared ranges (50-4000 cm-1) using the White-type cell and the supersonic jet of the Jet-AILES apparatus at the synchrotron facility SOLEIL. Assignment of the monomer experimental frequencies has been derived from anharmonic frequencies calculated at a hybrid CCSD(T)-F12/MP2 level. Various thermodynamical effects in the supersonic expansion conditions including molar dilution of AE and nature of carrier gas have been used to promote or not the formation of dimers. Four vibrational modes of the observed dimer have been unambiguously assigned using mode-specific scaling factors deduced from the ratio between experimental and computed frequencies for the monomer. The most stable g'Gg' monomer undergoes strong deformation upon dimerization, leading to a homochiral head to head dimer involving two strong hydrogen bonds.
authors.affiliation: Sorbonne Universités, UPMC Univ Paris 06, UMR 8233, MONARIS, F-75005 Paris, France.
authors.forename: Pierre
authors.initials: P
authors.lastname: Asselin
authors.affiliation: Sorbonne Universités, UPMC Univ Paris 06, UMR 8233, MONARIS, F-75005 Paris, France.
authors.forename: Bruno
authors.initials: B
authors.lastname: Madebène
authors.affiliation: Sorbonne Universités, UPMC Univ Paris 06, UMR 8233, MONARIS, F-75005 Paris, France.
authors.forename: Pascale
authors.initials: P
authors.lastname: Soulard
authors.affiliation: Institut de Physique de Rennes, Campus de Beaulieu, Bat 11C, UMR 6251, Université de Rennes 1-CNRS, 35042 Rennes Cedex, France.
authors.forename: Robert
authors.initials: R
authors.lastname: Georges
authors.affiliation: Université Lille, CNRS, UMR 8523-PhLAM-Physique des Lasers, Atomes et Molécules, F-59000 Lille, France.
authors.forename: Manuel
authors.initials: M
authors.lastname: Goubet
authors.affiliation: Université Lille, CNRS, UMR 8523-PhLAM-Physique des Lasers, Atomes et Molécules, F-59000 Lille, France.
authors.forename: Thérèse R
authors.initials: TR
authors.lastname: Huet
authors.affiliation: Institut des Sciences Moléculaires d'Orsay (ISMO), CNRS, University of Paris-Sud, Université Paris-Saclay, F-91405 Orsay, France.
authors.forename: Olivier
authors.initials: O
authors.lastname: Pirali
authors.affiliation: Institut des Sciences Moléculaires d'Orsay (ISMO), CNRS, University of Paris-Sud, Université Paris-Saclay, F-91405 Orsay, France.
authors.forename: Anne
authors.initials: A
authors.lastname: Zehnacker-Rentien