Internal rotation in 1,2-dichloroethane

1964 ◽  
Vol 17 (10) ◽  
pp. 1098 ◽  
Author(s):  
FFvre RJW Le ◽  
BJ Orr
Keyword(s):  
Dipole Moment ◽  
Carbon Tetrachloride ◽  
Potential Energy ◽  
Internal Rotation ◽  
Trans Isomer ◽  
Kerr Constant ◽  
Energy Barriers ◽  
Intramolecular Rotation

The magnitudes of dipole moment and molar Kerr constant of 1,2-dichloroethane as solute in carbon tetrachloride, previously recorded by Aroney, Izsak, and Le F�vre, are discussed in relation to internal rotation in the molecule. The results are found to be consistent with a mixture consisting of 31.3% of gauche-isomer and 68.7 % of trans-isomer. Estimation of the potential energy barriers restricting intramolecular rotation is attempted and the results found to be satisfactory.

Conformation of 1,3-dichloroacetone

1972 ◽  
Vol 25 (12) ◽  
pp. 2615 ◽  
Author(s):  
HH Huang ◽  
ELK Tan
Keyword(s):  
Dipole Moment ◽  
Carbon Tetrachloride ◽  
Equilibrium Mixture ◽  
Kerr Constant

The molar Kerr constant (35 x 10-12) and dipole moment (2.29 D) of 1,3-dichloroacetone in carbon tetrachloride are shown to be compatible with an equilibrium mixture of planar cis/non-planar gauche (6) and non-planar gauche/non-planar gauche (8) conformers with the latter predominating.

Dipole moment, Kerr constant, Cotton-Mouton constant and conformation of 1,4-dithiin

1982 ◽  
Vol 35 (11) ◽  
pp. 2335 ◽  
Author(s):  
D Mirarchi ◽  
L Phillips ◽  
GLD Ritchie
Keyword(s):  
Dipole Moment ◽  
Carbon Tetrachloride ◽  
Magnetic Anisotropy ◽  
Infinite Dilution ◽  
Kerr Constant ◽  
Polarizability Anisotropy ◽  
Solution State

Measurements of the infinite-dilution dipole moment, molar Kerr constant and molar Cotton-Mouton constant of 1,4-dithiin dissolved in cyclohexane and carbon tetrachloride at 25�C are reported and analysed to provide information concerning the solution-state conformation, the polarizability anisotropy and the magnetic anisotropy of this molecule.

scholarly journals The torsional states of methyl hydroperoxide molecule calculated using anharmonic zero point vibrational energy

2021 ◽  
pp. 15-24
Author(s):  
George A. Pitsevich ◽  
Alexander E. Malevich ◽  
Uladzimir V. Lazicki ◽  
Uladzimir U. Sapeshka
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Internal Rotation ◽  
Vibrational Energy ◽  
Theoretical Data ◽  
Zero Point ◽  
Methyl Groups ◽  
Potential Barriers ◽  
Methyl Hydroperoxide ◽  
Zero Point Vibrational Energy

The 2D surfaces of potential energy, kinematic coefficients, components of the dipole moment, the heights of potential barriers, the energies of stationary torsional states, and the tunneling frequencies of hydroxyl and methyl groups in the methyl hydroperoxide molecule were calculated at MP2/CBS and CCSD(T)/Aug-cc-pVTZ levels of theory. Additionally, calculations of the 2D surface of zero point vibrational energy of the molecule in the harmonic and anharmonic approximations were performed at MP2/Aug-cc-pVTZ level of theory. The zero point vibrational energy calculated in two approximations is summed up with the potential energy of the methyl hydroperoxide molecule, calculated at two levels of theory, and the resulting four outcomes of the refined potential energy are used to calculate the energies of stationary torsional states and tunneling frequencies. The results obtained are compared with the experimental and theoretical data presented in the literature to evaluate the efficiency of taking into account the zero point vibrational energy when examining the internal rotation in molecules.

Relaxation processes of some simple aliphatic molecules in dilute solutions

1977 ◽  
Vol 55 (4) ◽  
pp. 297-301 ◽  
Author(s):  
M. P. Madan
Keyword(s):  
Carbon Tetrachloride ◽  
Dielectric Relaxation ◽  
Thermodynamic Parameters ◽  
Relaxation Times ◽  
Relaxation Processes ◽  
Dilute Solutions ◽  
Microwave Region ◽  
Nonpolar Solvents ◽  
Dielectric Data ◽  
Intramolecular Rotation

The dielectric relaxation processes of acetone, cyclohexanone, 4-methyl-2-pentanone, and 4-heptanone in dilute nonpolar solvents, n-heptane, cyclohexane, benzene, and carbon tetrachloride have been studied in the microwave region over a temperature range 10 to 60 °C. The relaxation times and the thermodynamic parameters for the activated states have been determined using the measured dielectric data. The results have been discussed in terms of dipole reorientation by molecular and intramolecular rotation and compared, wherever possible, with other similar studies on aliphatic molecules.

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