scholarly journals Millimeter-Wave Rotational Spectrum, Barrier to Internal Rotation, and DFT Calculation of o-Tolunitrile

2011 ◽  
Vol 2011 ◽  
pp. 1-8 ◽  
Author(s):  
A. I. Jaman ◽  
P. Hemant Kumar ◽  
P. R. Bangal
Keyword(s):  
Internal Rotation ◽  
Millimeter Wave ◽  
Dft Calculation ◽  
Rotational Spectrum ◽  
Frequency Range ◽  
Rotational Spectra ◽  
Calculation Results ◽  
Rotation Parameters ◽  
Experimental Values

The millimeter-wave rotational spectra of o-tolunitrile (C6H4CH3CN) have been investigated in the ground torsional state in the frequency range 50.0–75.0 GHz. Many high-J rotational lines with large A-E splitting due to internal rotation of the methyl top have been assigned. A least squares analysis of the A-E splitting of 92 transitions resulted in the determination of accurate values of internal rotation parameters. The observed parameters were compared with the previously reported experimental values and DFT calculation results.

scholarly journals Methyl Internal Rotation Fine Structure in the Ground State Rotational Spectrum of Gauche Butane

1990 ◽  
Vol 45 (8) ◽  
pp. 989-994 ◽  
Author(s):  
Kirsten Vormann ◽  
Helmut Dreizler ◽  
Hans Hübner ◽  
Wolfgang Hüttner
Keyword(s):  
Fine Structure ◽  
Internal Rotation ◽  
Barrier Height ◽  
Ground State ◽  
High Accuracy ◽  
Rotational Spectrum ◽  
Frequency Range ◽  
Vibrational Ground State ◽  
Rotation Parameters

Abstract The methyl torsional fine structure in the rotational spectrum of gauche butane in the vibrational ground state was investigated in the frequency range between 10 and 141 GHz. Using the internal axis method (IAM) in the formulation of Woods, all internal rotation parameters were determined with high accuracy. The barrier height of the methyl internal rotation was determined to 11.34 (29) kJ/mol (2.710 (69) kcal/mol)

Determination of a High Barrier Hindering Internal Rotation from the Ground State Spectrum. The Methylbarrier of 1-Butyne

1985 ◽  
Vol 40 (3) ◽  
pp. 263-266 ◽  
Author(s):  
G. Bestmann ◽  
H. Dreizler
Keyword(s):  
Internal Rotation ◽  
Ground State ◽  
Rotational Spectrum ◽  
Rotational Spectra

With 1-butyne a series of barrier determinations from rotational spectra in the torsional ground state of ethyl compounds was continued. The barrier is different to the value from an analysis of the rotational spectrum of the first torsional state.

High Resolution Microwave Spectroscopy of Ethyl Vinyl Ether: Accurate Determination of the Methyl Top Internal Rotation Barrier

2000 ◽  
Vol 55 (5) ◽  
pp. 481-485 ◽  
Author(s):  
H. Dreizler ◽  
N. Hansen
Keyword(s):  
Internal Rotation ◽  
Vinyl Ether ◽  
Accurate Determination ◽  
Ethyl Vinyl Ether ◽  
Ethyl Vinyl ◽  
Methyl Group ◽  
Rotational Spectra ◽  
Internal Rotation Barrier ◽  
In Trans

Abstract We have performed an investigation of the internal rotation of the methyl group in trans-cis ethyl vinyl ether by using molecular beam-Fourier transform Microwave (MB-FTMW) spectroscopy. Rotational spectra (up to J = 20) were recorded in the frequency region 4-19 GHz. Due to the internal rotation of the methyl group, some rotational transitions were split and the torsional barrier could be determined to V3 (CH3) = 1074.4(4) cm-1 .

scholarly journals Determination of a High Potential Barrier Hindering Internal Rotation from the Ground State Spectrum

1983 ◽  
Vol 38 (9) ◽  
pp. 1010-1014 ◽  
Author(s):  
W. Stahl ◽  
H. Dreizler ◽  
M. Hayashi
Keyword(s):  
Internal Rotation ◽  
Potential Barrier ◽  
Ground State ◽  
High Potential ◽  
Rotational Spectrum ◽  
High Potential Barrier

Abstract We present an analysis of the rotational spectrum of ethylchloride-35Cl in the ground state. The 35Cl-hfs analysis was extended and the barrier to internal rotation determined from narrow splittings of high J-transitions.

Determination of a High Barrier Hindering Internal Rotation from the Ground State Spectrum. The Methylbarrier of Propane

1985 ◽  
Vol 40 (3) ◽  
pp. 271-273 ◽  
Author(s):  
G. Bestmann ◽  
W. Lalowski ◽  
H. Dreizler
Keyword(s):  
Fine Structure ◽  
Internal Rotation ◽  
Ground State ◽  
Methyl Groups ◽  
Rotational Spectrum ◽  
Rotation Barrier ◽  
Rotation Axes ◽  
Internal Rotation Barrier ◽  
The Moment

The internal rotation barrier V3, the moment of inertia Iα of the methyl tops and the angle between the two internal rotation axes were determined from the torsional fine structure of the rotational spectrum in the torsional ground state. A tilt angle of 1.4° of the methyl groups toward each other results.

Determination of a High Potential Barrier Hindering Internal Rotation from the Ground State Spectrum. The Methylbarrier of Ethylbromide

1985 ◽  
Vol 40 (6) ◽  
pp. 575-587 ◽  
Author(s):  
J. Gripp ◽  
H. Dreizler ◽  
R. Schwarz
Keyword(s):  
Hyperfine Structure ◽  
Internal Rotation ◽  
Potential Barrier ◽  
Ground State ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Vibrational Ground State ◽  
Distortion Analysis ◽  
High Potential Barrier

For ethylbromide a determination of the parameters of internal rotation is given derived from the rotational spectrum of the torsional and vibrational ground state. The Br-hyperfine structure is reanalysed with higher precision. As high J transitions were measured a centrifugal distortion analysis was necessary.

scholarly journals The pure rotational spectrum of the T-shaped AlC2 radical (X̃2A1)

2018 ◽  
Vol 20 (16) ◽  
pp. 11047-11052 ◽  
Author(s):  
D. T. Halfen ◽  
L. M. Ziurys
Keyword(s):  
Fourier Transform ◽  
Millimeter Wave ◽  
Rotational Spectrum ◽  
Frequency Range

The pure rotational spectrum of the AlC2 radical (X̃2A1) has been measured using Fourier transform microwave/millimeter-wave (FTMmmW) techniques in the frequency range 21–65 GHz.

Determination of a High Potential Barrier Hindering Internal Rotation from the Analysis of the Ground State Spectrum: The Case of Ethyl Cyanide

1980 ◽  
Vol 35 (11) ◽  
pp. 1136-1141 ◽  
Author(s):  
D. Boucher ◽  
A. Dubrulle ◽  
J. Demaison ◽  
H. Dreizler
Keyword(s):  
Internal Rotation ◽  
Potential Barrier ◽  
Ground State ◽  
High Potential ◽  
State Transitions ◽  
Rotational Spectrum ◽  
Barrier Potential ◽  
High Potential Barrier

Abstract The ground state rotational spectrum of ethyl cyanide has been reinvestigated between 8 and 250 GHz. The barrier potential V3 is calculated from 11 high J, ground state transitions which were found split into doublets. V3 is 3007 cal/mole, assuming Iα = 3.167 u Å2 and ∢ (i,a) = 48.65°. The splittings of the K-doublet transitious have also been analyzed.

Rotational Spectrum of 2,3-Benzofuran

2003 ◽  
Vol 68 (9) ◽  
pp. 1572-1578 ◽  
Author(s):  
B. Michela Giuliano ◽  
Walther Caminati
Keyword(s):  
Excited State ◽  
Ground State ◽  
Rotational Spectrum ◽  
Frequency Range ◽  
Supersonic Expansion ◽  
Rotational Constants ◽  
Millimetre Wave ◽  
Rotational Spectra ◽  
Wave Absorption ◽  
Free Jet

The rotational spectra of the ground state and of one vibrational satellite of 2,3-benzofuran have been measured by millimetre-wave absorption free jet spectroscopy in the frequency range 60-78 GHz. The value of the inertial defect (-0.072 uÅ2) shows the molecule to be planar. The shifts of the rotational constants in going from the ground to the excited state indicate that the observed vibrational satellite does not belong to the two lowest energy motions, the butterfly and 1,3-ring-twisting, which undergo relaxation upon the supersonic expansion.

A Contribution to the Microwave Spectra of eis- and trans-2,3-Dimethyloxirane by Fourier Transform Spectroscopy

1992 ◽  
Vol 47 (10) ◽  
pp. 1051-1057 ◽  
Author(s):  
Holger Hartwig ◽  
Helmut Dreizler
Keyword(s):  
Fourier Transform ◽  
Internal Rotation ◽  
Fourier Transform Spectroscopy ◽  
Rotational Spectra ◽  
Potential Barriers ◽  
Microwave Spectra ◽  
Rotation Parameters

AbstractMicrowave Fourier transform spectroscopy was used to reinvestigate the rotational spectra of cisand trans-2,3-dimethyloxirane. The potential barriers hindering the internal rotation, internal rotation parameters, and partial rs-structures were determined.

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