| Title: | Conformational Flexibility of Limonene Oxide Studied By Microwave Spectroscopy |
| Author(s): | Loru D; Quesada-Moreno MM; Aviles-Moreno JR; Jarman N; Huet TR; Lopez-Gonzalez JJ; Sanz ME; |
| Address: | "Department of Chemistry, King's College London, London, United Kingdom. University of Jaen, Department of Physical and Analytical Chemistry, Campus Las Lagunillas, E-23071, Jaen, Spain. PhLAM, UMR8523 CNRS-, Universite Lille 1, Batiment P5, F-59655, Villeneuve D'Ascq Cedex, France" |
| ISSN/ISBN: | 1439-7641 (Electronic) 1439-4235 (Linking) |
| 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 (C(10) H(16) 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" |
| Keywords: | Cyclohexane Monoterpenes *Microwaves Molecular Conformation Molecular Structure Monoterpenes/*chemistry Quantum Theory ab initio calculations atmospheric chemistry conformation analysis rotational spectroscopy terpenoids; |
| Notes: | "MedlineLoru, Donatella Quesada-Moreno, Maria Mar Aviles-Moreno, Juan Ramon Jarman, Natasha Huet, Therese R Lopez-Gonzalez, Juan Jesus Sanz, M Eugenia eng Germany 2016/11/24 Chemphyschem. 2017 Feb 2; 18(3):274-280. doi: 10.1002/cphc.201600991. Epub 2016 Dec 23" |
