Conformational Flexibility of Limonene Oxide Studied By Microwave Spectroscopy
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- 作者：Donatella Loru ; Marí ; a Mar Quesada-Moreno ; Dr. Juan Ramó ; n Avilé ; s-Moreno ; Natasha Jarman ; Prof. Thé ; rè ; se R. Huet ; Prof. Juan Jesú ; s Ló ; pez-Gonzá ; lez and Dr. M. Eugenia Sanz
- 刊名：ChemPhysChem
- 出版年：2017
- 出版时间：February 2, 2017
- 年：2017
- 卷：18
- 期：3
- 页码：274-280
- 全文大小：909K
- ISSN：1439-7641
文摘
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 (C10H16O) 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.