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Conformational Flexibility of Limonene Oxide Studied By Microwave Spectroscopy.
Loru, Donatella; Quesada-Moreno, María Mar; Avilés-Moreno, Juan Ramón; Jarman, Natasha; Huet, Thérèse R; López-González, Juan Jesús; Sanz, M Eugenia.
Afiliação
  • Loru D; Department of Chemistry, King's College London, London, United Kingdom.
  • Quesada-Moreno MM; University of Jaen, Department of Physical and Analytical Chemistry, Campus Las Lagunillas, E-23071, Jaen, Spain.
  • Avilés-Moreno JR; PhLAM, UMR8523 CNRS-, Université Lille 1, Bâtiment P5, F-59655, Villeneuve D'Ascq Cedex, France.
  • Jarman N; PhLAM, UMR8523 CNRS-, Université Lille 1, Bâtiment P5, F-59655, Villeneuve D'Ascq Cedex, France.
  • Huet TR; Department of Chemistry, King's College London, London, United Kingdom.
  • López-González JJ; PhLAM, UMR8523 CNRS-, Université Lille 1, Bâtiment P5, F-59655, Villeneuve D'Ascq Cedex, France.
  • Sanz ME; University of Jaen, Department of Physical and Analytical Chemistry, Campus Las Lagunillas, E-23071, Jaen, Spain.
Chemphyschem ; 18(3): 274-280, 2017 Feb 02.
Article em En | MEDLINE | ID: mdl-27880857
ABSTRACT
Monoterpenoids are biogenic volatile organic compounds that play a major role in atmospheric chemistry by participating in the formation of aerosols. In this work, the monoterpenoid (R)-(+)-limonene oxide (C10 H16 O) was characterized in the gas phase by Fourier-transform microwave spectroscopy in a supersonic jet. Five conformers of limonene oxide, four equatorial and one axial considering the configuration of the isopropenyl group, were unambiguously identified from analysis of the rotational spectrum. The observed conformers include cis and trans forms, which are stabilized by a subtle balance of hydrogen bonds, dispersive interactions, and steric effects. Estimated conformational relative abundances surprisingly reveal that the abundance of the axial conformer is similar to that of some of the equatorial conformers. In addition, the potential energy surface was extensively explored by using density functional theory and ab initio methods.
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Monoterpenos / Micro-Ondas Idioma: En Ano de publicação: 2017 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Monoterpenos / Micro-Ondas Idioma: En Ano de publicação: 2017 Tipo de documento: Article