Radio-spectroscopic structure determination of the ethanol molecule

Kadzhar, Ch. O.; Isaev, I. D.; Imanov, L. M.

doi:10.1007/bf00738825

Cited by 9 publications

(8 citation statements)

References 6 publications

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“…The values of the angle d CCO were found to differ substantially from the tetrahedral value, in accord with the data of Ref. 16.…”

Section: Introductionsupporting

confidence: 90%

“…The rotational constants and components of the dipole moment were calculated for the trans-conformer and two nonequivalent gauche-conformers of the CH 3 CHDOH molecule. The structural parameters of the ethanol trans-conformer were calculated using some of the structural parameters of the methanol molecule: 16 l CH ðCH 3 Þ ¼ 1:093660:0032 Å; l OH ¼ 0:9451 6 0:0024 Å; l CH ðCH 2 Þ ¼ 1:0936 60:0050 Å; l CC ¼ 1:529760:0020 Å; l CO ¼ 1:4247 6 0:0025 Å; d HCH ðCH 3 Þ ¼ 108 38 0 642 0 l HCH ðCH 2 Þ ¼ 1:09 5 0 633 0 d CCH ðCH 2 Þ ¼ 110 18 0 6 42 0 d COH ¼ 108 32 0 629 0 ; d CCO ðCH 2 Þ ¼ 107 20 0 614 0 . The values of the angle d CCO were found to differ substantially from the tetrahedral value, in accord with the data of Ref.…”

Section: Introductionmentioning

confidence: 99%

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Structure and vibrational spectra of gauche- and trans-conformers of ethanol: Nonempirical anharmonic calculations and FTIR spectra in argon matrices

Pitsevich

Doroshenko

Pogorelov

et al. 2013

Low Temperature Physics

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Low-temperature infrared absorption spectra are obtained for ethanol isolated in an argon matrix at temperatures of 20-45 K range for ratios of the numbers of the molecules being studied to the numbers of matrix atoms of 1:1000 and 1:2000. A preliminary interpretation of the spectra is obtained on the basis of the temperature variations in the spectra and published data. The structure of the ethanol conformers, rotational constants, and internal rotation barriers of the methyl and hydroxyl groups are calculated in the B3LYP/cc-pVQZ approximation. The harmonic and anharmonic IR spectra of the gauche-and trans-conformers are calculated in the same approximation. The force fields of the two conformers and the distributions of the potential energy of the normal vibrations are calculated and compared for a general set of dependent coordinates. Anharmonicity effects are taken into account by introducing spectroscopic masses for the hydrogen atoms when calculating the normal vibrations in the harmonic approximation. V

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“…The values of the angle d CCO were found to differ substantially from the tetrahedral value, in accord with the data of Ref. 16.…”

Section: Introductionsupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Structure and vibrational spectra of gauche- and trans-conformers of ethanol: Nonempirical anharmonic calculations and FTIR spectra in argon matrices

Pitsevich

Doroshenko

Pogorelov

et al. 2013

Low Temperature Physics

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“…However, this would require knowledge of the modes and amplitudes of vibrations of lipidbound ethanol in water. In lieu of such information, intramolecular distances r PQ in the current analysis are based on the gas-phase structure of the trans form of ethanol determined by radio spectroscopy 15 assuming they present a reasonable approximation of vibrationally averaged intramolecular distances. Small-amplitude vibrations usually account for at most a few percent of the reduction in order observed in the liquid crystalline phase, making this approximation rather uncritical.…”

Section: Resultsmentioning

confidence: 99%

“…Here γ P and γ Q are the gyromagnetic ratios of nuclei P and Q, r PQ is the internuclear distance, −μ 0 is the magnetic permittivity of vacuum, and h is Planck's constant. Internuclear distances used in this manuscript are based on ethanol coordinates published by Kadzhar et al applies to a static internuclear vector PQ aligned parallel to the direction of the magnetic field B 0 . Dynamic motion of the vector PQ reduces the observed residual dipolar coupling, , according to …”

Section: Methodsmentioning

confidence: 99%

Lipid−Ethanol Interaction Studied by NMR on Bicelles

Koenig

Gawrisch

2005

J. Phys. Chem. B

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The interaction of ethanol with phospholipids was studied in bicelles at a physiologically relevant ethanol concentration of 20 mM and a lipid content of 14 wt % by high-resolution NMR. Transient association of ethanol with magnetically aligned bicelles imparts a small degree of anisotropy to the solute. This anisotropy allows detection of residual (1)H-(1)H and (1)H-(13)C dipolar couplings, which are superimposed on scalar couplings. Residual (2)H NMR quadrupole splittings of isotope-labeled ethanol were measured as well. The analysis of residual tensorial interactions yielded information on the orientation and motions of ethanol in the membrane-bound state. The fraction of phosphatidylcholine-bound ethanol was determined independently by gas chromatography and NMR. About 4% of ethanol is bound to phosphatidylcholine at a bicelle concentration of 14 wt % at 40 degrees C. Free and bound ethanol are in rapid exchange. The lifetime of ethanol association with phosphatidylcholine membranes is of the order of a few nanoseconds.

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“…Ethanetellurol belongs to a class of compounds with the general formula CH 3 CH 2 XH, where X is a main-group 16 element (X ) O, S, Se, and Te). The rotational spectra of the other members of this group were reported as CH 3 CH 2 OH from the 1960s to very recently, 4,5 CH 3 CH 2 SH [6][7][8][9][10][11] in the 1960s and 1970s, and CH 3 CH 2 SeH the early 1980s. 12,13 Two rotameric forms, where the C-C-X-H is antiperiplanar (ap; obsolete, trans), or synclinal (sc; obsolete, gauche), may exist for these compounds.…”

Section: Introductionmentioning

confidence: 99%

First High Resolution Spectroscopic Studies and Ab Initio Calculations of Ethanetellurol

et al. 2010

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The millimeter-wave rotational spectrum of ethanetellurol has been recorded and assigned for the first time. The spectroscopic study has been complemented by high level ab initio calculations. Geometries, total electronic energies, and harmonic vibrational frequencies have been determined at the MP2 level. A small-core relativistic pseudopotential basis set (cc-pVTZ-PP) was employed to describe the tellurium atom. Two stable conformers, synclinal and antiperiplanar, have been identified. Both theory and experiment have shown the synclinal form to be more stable by 2 kJ/mol. The doublet structure observed in the rotational spectrum of synclinal conformer is attributed to tunneling motion of tellurol functional group. The energy difference between 0(+) and 0(-) substates split by tunneling has been determined from the observed spectra.

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Radio-spectroscopic structure determination of the ethanol molecule

Cited by 9 publications

References 6 publications

Structure and vibrational spectra of gauche- and trans-conformers of ethanol: Nonempirical anharmonic calculations and FTIR spectra in argon matrices

Structure and vibrational spectra of gauche- and trans-conformers of ethanol: Nonempirical anharmonic calculations and FTIR spectra in argon matrices

Lipid−Ethanol Interaction Studied by NMR on Bicelles

First High Resolution Spectroscopic Studies and Ab Initio Calculations of Ethanetellurol

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