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.
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14 December 2016
Research Article|
December 15 2016
Competition between inter- and intra-molecular hydrogen bonding: An infrared spectroscopic study of jet-cooled amino-ethanol and its dimer
Pierre Asselin
;
1
Sorbonne Universités
, UPMC Univ Paris 06, UMR 8233, MONARIS, F-75005 Paris, France
2
CNRS
, UMR 8233, MONARIS, F-75005 Paris, France
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Bruno Madebène
;
Bruno Madebène
1
Sorbonne Universités
, UPMC Univ Paris 06, UMR 8233, MONARIS, F-75005 Paris, France
2
CNRS
, UMR 8233, MONARIS, F-75005 Paris, France
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Pascale Soulard;
Pascale Soulard
1
Sorbonne Universités
, UPMC Univ Paris 06, UMR 8233, MONARIS, F-75005 Paris, France
2
CNRS
, UMR 8233, MONARIS, F-75005 Paris, France
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Robert Georges;
Robert Georges
3
Institut de Physique de Rennes
, Campus de Beaulieu, Bat 11C, UMR 6251, Université de Rennes 1-CNRS, 35042 Rennes Cedex, France
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Manuel Goubet;
Manuel Goubet
4
Université Lille, CNRS, UMR 8523—PhLAM–Physique des Lasers, Atomes et Molécules
, F-59000 Lille, France
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Thérèse R. Huet;
Thérèse R. Huet
4
Université Lille, CNRS, UMR 8523—PhLAM–Physique des Lasers, Atomes et Molécules
, F-59000 Lille, France
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Olivier Pirali;
Olivier Pirali
5Institut des Sciences Moléculaires d’Orsay (ISMO),
CNRS, University of Paris-Sud, Université Paris-Saclay
, F-91405 Orsay, France
6Ligne AILES — Synchrotron SOLEIL,
L’Orme des Merisiers
, F-91192 Gif-sur-Yvette Cedex, France
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Anne Zehnacker-Rentien
Anne Zehnacker-Rentien
5Institut des Sciences Moléculaires d’Orsay (ISMO),
CNRS, University of Paris-Sud, Université Paris-Saclay
, F-91405 Orsay, France
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a)
Email: [email protected]
J. Chem. Phys. 145, 224313 (2016)
Article history
Received:
September 21 2016
Accepted:
November 28 2016
Citation
Pierre Asselin, Bruno Madebène, Pascale Soulard, Robert Georges, Manuel Goubet, Thérèse R. Huet, Olivier Pirali, Anne Zehnacker-Rentien; Competition between inter- and intra-molecular hydrogen bonding: An infrared spectroscopic study of jet-cooled amino-ethanol and its dimer. J. Chem. Phys. 14 December 2016; 145 (22): 224313. https://doi.org/10.1063/1.4972016
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