Conformational relaxation of S-(+)-carvone and R-(+)-limonene studied by microwave Fourier transform spectroscopy and quantum chemical calculations
Conformational relaxation of S-(+)-carvone and R-(+)-limonene studied by microwave Fourier transform spectroscopy and quantum chemical calculations
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DOI：
10.1007/s11224-012-0142-8
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发表时间：
2013-08-01
影响因子：
1.7
通讯作者：
Lopez Gonzalez, Juan Jesus
中科院分区：
文献类型：
--
作者：
Aviles Moreno, Juan Ramon;Huet, Therese R.;Lopez Gonzalez, Juan Jesus
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S-(+)-carvone (C10H14O, 5-isopropenyl-2-methylcyclohex-2-en-1-one) and R-(+)-limonene (C10H16, 4-isopropenyl-1-methylcyclohexene) have been characterized in the gas phase using a Fourier transform microwave spectrometer coupled to a supersonic molecular beam. Two conformers-with the isopropenyl group in the equatorial position-have been detected for each compound and described by a set of molecular parameters including the principal rotational constants and the quartic centrifugal distortion parameters. Quantum chemical calculations indicate that a third conformer might not be observed due to relaxation processes in the jet. The gas phase results are compared with the liquid phase IR-Raman-VCD spectra.