Conformational Flexibility of Limonene Oxide Studied By Microwave Spectroscopy.
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 abâ
initio methods.
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Base de dados:
MEDLINE
Assunto principal:
Monoterpenos
/
Micro-Ondas
Idioma:
En
Ano de publicação:
2017
Tipo de documento:
Article