Recovery of Symmetry of Non-Empiric Force Fields of Cyclic Molecules in Going to Complete Sets of Equivalent Natural Coordinates

Pitsevich, G. А.; Malevich, Alexander E.

doi:10.5923/j.chemistry.20120201.06

CHEMISTRY

2012

DOI: 10.5923/j.chemistry.20120201.06

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Recovery of Symmetry of Non-Empiric Force Fields of Cyclic Molecules in Going to Complete Sets of Equivalent Natural Coordinates

G. А. Pitsevich¹,

Alexander E. Malevich²

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Cited by 8 publications

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Features of the Interaction of Hydroxyl and Methyl Tops in the Ethanol Molecule: 2D-Calculation of the Torsion Energy Levels

Pitsevich

Malevich

2015

J Appl Spectrosc

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Geometric parameters and vibrational spectra of the trans-and gauche-conformers of the ethanol molecule were calculated using the B3LYP/cc-pVQZ and B3LYP/acc-pVQZ approximations. 2D potential energy surfaces for internal rotation of the hydroxyl and methyl tops were built. Kinetic parameters associated with torsion coordinates were calculated using Wilson's s vectors at the same 2D grid nodes at which the potential energy values were found. Features of the kinematic and force interaction of the two tops were analyzed. Energies of torsion levels and frequencies of torsional vibrations of CH 3 and OH groups were calculated. Good agreement between the calculated (199.8 cm -1 ) and experimental (202.6 cm -1 ) values for the fundamental frequency of OH torsional vibrations was achieved. Essential differences in the corresponding values for the fundamental torsional vibrations of CH 3 groups were analyzed.

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Features of the Interaction of Hydroxyl and Methyl Tops in the Ethanol Molecule: 2D-Calculation of the Torsion Energy Levels

Pitsevich

Malevich

2015

J Appl Spectrosc

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Temperature dependence of the intensity of the vibration-rotational absorption band ν2 of H2O trapped in an argon matrix

Pitsevich

Doroshenko

Malevich

et al. 2017

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Identification of Alcohol Conformers by Raman Spectra in the C–H Stretching Region

Chen¹,

Zhu²,

Lin³

et al. 2015

J. Phys. Chem. A

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The spontaneous polarized Raman spectra of normal and deuterated alcohols (C2-C5) have been recorded in the C-H stretching region. In the isotropic Raman spectra, a doublet of -CαH stretching vibration is found for all alcohols at below 2900 cm(-1) and above 2950 cm(-1). By comparing the experimental and calculated spectra of various deuterated alcohols, the doublets are attributed to the -CαH stretching vibration of different conformers. For ethanol, the band observed at 2970 cm(-1) is assigned as the stretching vibration of -CαH in the Cα-O-H plane of the gauche-conformer, while the band at 2895 cm(-1) is contributed from both the -CαH2 symmetrical stretching vibration of the trans-conformer and the -CαH stretching vibration out of the Cα-O-H plane of the gauche-conformer. The population of gauche-conformer is estimated to be 54% in liquid ethanol. For the larger alcohols, the same assignments for the doublet are obtained, and the populations of gauche-conformers with plane carbon skeleton are found to be slightly larger than that of ethanol, which is consistent with results from molecular dynamics simulations.

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Recovery of Symmetry of Non-Empiric Force Fields of Cyclic Molecules in Going to Complete Sets of Equivalent Natural Coordinates

Cited by 8 publications

References 0 publications

Features of the Interaction of Hydroxyl and Methyl Tops in the Ethanol Molecule: 2D-Calculation of the Torsion Energy Levels

Features of the Interaction of Hydroxyl and Methyl Tops in the Ethanol Molecule: 2D-Calculation of the Torsion Energy Levels

Temperature dependence of the intensity of the vibration-rotational absorption band ν2 of H2O trapped in an argon matrix

Identification of Alcohol Conformers by Raman Spectra in the C–H Stretching Region

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