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Issue 11, 2009
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Influence of the geometry of a hydrogen bond on conformational stability: a theoretical and experimental study of ethyl carbamate

M. Goubet,*a  R. A. Motiyenko,ad  F. Réal,a  L. Margulès,a  T. R. Huet,a  P. Asselin,b  P. Soulard,b  A. Krasnicki,c  Z. Kisielc  and  E. A. Alekseevd 
Author affiliations

* Corresponding authors

a Laboratoire de Physique des Lasers, Atomes et molécules, UMR 8523, Université des Sciences et Technologies de Lille 1, CNRS, Villeneuve D’Ascq Cedex, France
E-mail: manuel.goubet@univ-lille1.fr

b Laboratoire Dynamique, Interactions et Réactivité, UMR 7075, Université Pierre et Marie Curie, CNRS, case 49, 4 place Jussieu, Paris Cedex 05, France

c Institute of Physics, Polish Academy of Sciences, Al.Lotnikòw 32/46, Warszawa, Poland

d Institute of Radio Astronomy of NASU, Chervonopraporna 4, Kharkov, Ukraine

Abstract

Spectra of ethyl carbamate (urethane) in the gas phase have been recorded in the microwave (4–20 GHz), millimeter-wave (49–118 GHz and 150–235 GHz) and mid-infrared (1000–1900 cm−1) regions. At the same time, high level ab initio calculations have been performed in order to both predict the experimental results and help in understanding the physical properties of the system. An extensive set of spectroscopic constants for the two most stable conformers in the gas phase, that might be useful for astrophysical databases, has been derived from the observed signals. The most stable conformer has been unambiguously identified. Then, the influence of a weak intramolecular hydrogen bond on the conformational stability has been discussed on the basis of theoretical and experimental results.

Graphical abstract: Influence of the geometry of a hydrogen bond on conformational stability: a theoretical and experimental study of ethyl carbamate

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Publication details

The article was received on 03 Oct 2008, accepted on 15 Dec 2008 and first published on 29 Jan 2009


Article type: Paper
DOI: 10.1039/B817361C
Citation: Phys. Chem. Chem. Phys., 2009,11, 1719-1728
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    Influence of the geometry of a hydrogen bond on conformational stability: a theoretical and experimental study of ethyl carbamate

    M. Goubet, R. A. Motiyenko, F. Réal, L. Margulès, T. R. Huet, P. Asselin, P. Soulard, A. Krasnicki, Z. Kisiel and E. A. Alekseev, Phys. Chem. Chem. Phys., 2009, 11, 1719
    DOI: 10.1039/B817361C

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