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Galeev, R. V.; Gunderova, L. N.; Mamleev, A. H.; Shapkin, A. A.; Pozdeev, N. M.; Grikina, O. E.; Проскурнина, М. В.; Khaikin, L. S.

doi:10.1023/a:1013034501956

Cited by 3 publications

(4 citation statements)

References 9 publications

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“…Internal Rotation of CH 3 . As previously reported for 2-butanone, [16][17][18] the TFB spectra exhibit a doublet fine structure with a distinct splitting between components of A-and E-type symmetry. This is characteristic of molecules with a single methyl rotor and a relatively low potential barrier to internal rotation.…”

Section: ' Discussionsupporting

confidence: 82%

“…The thermodynamic and spectroscopic properties of 2-butanone have been extensively studied. [14][15][16][17][18] The microwave spectrum was used to identify the lowest energy conformer and to derive the barriers to internal rotation of the two methyl groups. To the best of our knowledge, there is no comparable microwave study of TFB.…”

Section: ' Introductionmentioning

confidence: 99%

“…In this Article, we extend this investigation of fluorinated molecules to the study of 1,1,1-trifluoro-2-butanone (TFB) for comparison with 2-butanone. The thermodynamic and spectroscopic properties of 2-butanone have been extensively studied. − The microwave spectrum was used to identify the lowest energy conformer and to derive the barriers to internal rotation of the two methyl groups. To the best of our knowledge, there is no comparable microwave study of TFB.…”

Section: Introductionmentioning

confidence: 99%

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Rotational Spectrum of 1,1,1-Trifluoro-2-butanone Using Chirped-Pulse Fourier Transform Microwave Spectroscopy

2011

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The pure rotational spectra of 1,1,1-trifluoro-2-butanone and its four (13)C isotopologues have been studied using the new chirped-pulsed Fourier transform microwave spectrometer at the University of Manitoba in combination with a conventional Balle-Flygare-type instrument. Quantum chemical calculations, at the MP2/6-311++G(d,p) level, were carried out to obtain information about the structure, relative stability, and difference in populations of the three lowest energy conformers corresponding to dihedral angles of 0°, 82.8°, and 119.2° along the carbon backbone. The observed spectra are that of conformer I (dihedral angle 0°), and, based on analysis of the observed splitting, the V(3) barrier to internal rotation of the methyl group has been determined to be 9.380(5) kJ mol(-1). The spectroscopic constants of the five isotopologues were used to precisely derive the r(s) and partial r(0) geometries of this conformer based on an assumed planar carbon backbone (as supported by the spectra and ab initio calculations).

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Section: ' Discussionsupporting

confidence: 82%

Section: ' Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Rotational Spectrum of 1,1,1-Trifluoro-2-butanone Using Chirped-Pulse Fourier Transform Microwave Spectroscopy

2011

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“…THT is a five-membered ring with a twisted (C 2 ) equilibrium conformation. 21,[26][27][28][29][30] Trial rotational constants based on the structures of THT 21 and water 31 have been predicted for the two conformations of Figure 1, attaching a water hydrogen to the sulfur atom. The H 2 O subunit was considered to lie on the plane bisector to the CSC angle, as shown in Figure 2, with the H-O axis nearly perpendicular to the CSC plane and assuming an H‚‚‚S distance of 2.3 Å.…”

Section: Rotational Spectramentioning

confidence: 99%

Conformation and Stability of Adducts of Sulfurated Cyclic Compounds with Water: Rotational Spectrum of Tetrahydrothiophene−Water

Sanz¹,

López²,

Alonso³

et al. 1999

J. Phys. Chem. A

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The ground-state rotational spectrum of the tetrahydrothiophene···water complex (C4H8S···H2O) has been studied by free jet millimeter wave absorption and molecular beam Fourier transform microwave spectroscopy. The spectra of H2O and D2O combined with C4H8 32S and C4H8 34S were assigned. The rotational parameters have been interpreted in terms of a geometry in which the water molecule acts as proton donor lying close to the plane bisector to the CSC angle of tetrahydrothiophene. The “free” hydrogen is entgegen to the ring. The parameters characterizing the hydrogen bond are the distance between the sulfur and hydrogen atoms, r(S···H) = 2.37(4) Å, and the angle between the line bisecting the CSC angle of tetrahydrothiophene and the S···H bond, φ = 85.(3)°. The deviation from collinearity of the atoms S···H−O is suggested from θ = 162.(12)°.

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