On the analysis of the gauche-form microwave spectrum of the isopropyl alcohol molecule

Ulenikov, O.N.; Malikova, A.B.; Qagar, Ch.O; Musaev, S. A.; Adilov, A. A.; Mehtiev, M.I

doi:10.1016/0022-2852(91)90113-o

Cited by 16 publications

(13 citation statements)

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“…(7). Although only transitions with J less than 5 were included as input data, the rotational constants thus derived were in good agreement with those reported by Ulenikov et al (12), who analyzed the data set of Ref. Tables A1 and A2. Moleculer parameters thus determined for the gauche form of the OD species are listed in Table 2.…”

Section: A Gauche Form Of the Od Speciessupporting

confidence: 61%

“…Careful examination indicated that assignment [5] or [6] yielded the most reasonable results. Assuming one of these assignments, we predicted the frequencies of a few low-J transitions including two Q branches: 2 11 ← 2 02 and 2 21 ← 2 12 , and finally we concluded set [5] to be the correct solution. A preliminary least-squares analysis yielded tunneling splitting 4432.44 (35) MHz, much larger than the estimate of 2400 MHz derived from Inagaki's potential constants.…”

Section: A Gauche Form Of the Od Speciesmentioning

confidence: 98%

“…b The centrifugal destortion constants were presented in a prolate-top basis in Ref. (12), so they were converted to those in an oblare-top basis.…”

Section: Appendixmentioning

confidence: 99%

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Internal Rotation of the Hydroxyl Group in Isopropanol and the Chirality of the Gauche Form: Fourier Transform Microwave Spectroscopy of (CH3)2CHOD

Hirota

Kawashima

2001

Journal of Molecular Spectroscopy

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Section: A Gauche Form Of the Od Speciessupporting

confidence: 61%

Section: A Gauche Form Of the Od Speciesmentioning

confidence: 98%

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Internal Rotation of the Hydroxyl Group in Isopropanol and the Chirality of the Gauche Form: Fourier Transform Microwave Spectroscopy of (CH3)2CHOD

Hirota

Kawashima

2001

Journal of Molecular Spectroscopy

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“…The Quaida-Lynn Hamiltonian was reduced for a more detailed study of the rotational and vibration-rotational spectra and also for a more accurate determination of the internal rotation parameters of the gauche-conformer [8]. A total of 340 transitions were identified using this Hamiltonian.…”

mentioning

confidence: 99%

“…A total of 340 transitions were identified using this Hamiltonian. However, all parameters of internal rotation and sextic centrifugal perturbation constants could not be determined because the experimental data were insufficient [8]. Slightly later the submillimeter spectrum of the trans-and gaucheconformers of isopropanol were investigated in the frequency range 250-470 GHz [9,10].…”

mentioning

confidence: 99%

Spectra of the gauche-conformer of isopropyl alcohol in the millimeter and submillimeter wavelength regions

et al. 2008

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The spectrum of isopropyl alcohol in the millimeter region was recorded using a hybrid radio-spectrometer. A total of 1278 rotational and vibration-rotational transitions of its gauche-conformer were identified. Rotational constants and quartic centrifugal constants were refined. Sextic centrifugal constants and all six internal rotation constants were determined. The tunnel splitting parameter was refined. The reduced Hamiltonian of internal rotation is used for the first time in full format and describes sufficiently well the vibration-rotational spectrum of the gauche-conformer of isopropyl alcohol, which is complicated by internal rotation.Key words: radio-spectrometer, Hamiltonian, internal rotation, spectrum in the millimeter region.Introduction. Isopropanol, (CH 3 ) 2 CHOH, consists of two methyls and one hydroxyl that undergo internal rotation around the C-C and C-O single bonds, respectively. The rotational degree of freedom around the C-O bond gives rise to trans-and gauche-conformers. The gauche-conformer does not have a plane of symmetry and exists as two rotamers, the structures of which are mirror reflections of each other. They interconvert via tunneling of the hydroxyl H atom through the cis-barrier (the plane of symmetry of the methyls). A change of orientation of the OH group shifts considerably the internal axes and alters the direction of the dipole moment components relative to the principal axes of the molecule. This causes the rotational spectrum to become very complicated. It becomes impossible to describe it within the framework of the accepted model of a nonrigid asymmetric top. Internal rotation of these groups produces all possible rotation-vibrational interactions that perturb the rotational spectrum of isopropanol. Torsional vibrations relative to the cis-barrier of the hydroxyl H atom lift the double degeneracy of the torsion-vibrational levels, which results in the formation of two energetically nonequivalent torsion-vibrational symmetric (+) and antisymmetric (-) states.

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ChemInform Abstract: Analysis of the gauche‐Form Microwave Spectrum of the Isopropyl Alcohol Molecule

et al. 1991

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On the analysis of the gauche-form microwave spectrum of the isopropyl alcohol molecule

Cited by 16 publications

References 4 publications

Internal Rotation of the Hydroxyl Group in Isopropanol and the Chirality of the Gauche Form: Fourier Transform Microwave Spectroscopy of (CH3)2CHOD

Internal Rotation of the Hydroxyl Group in Isopropanol and the Chirality of the Gauche Form: Fourier Transform Microwave Spectroscopy of (CH3)2CHOD

Spectra of the gauche-conformer of isopropyl alcohol in the millimeter and submillimeter wavelength regions

ChemInform Abstract: Analysis of the gauche‐Form Microwave Spectrum of the Isopropyl Alcohol Molecule

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