Microwave Spectrum of Mono-deuterated Acetyl Cyanide CH2DCOCN and Complete rs- and r0-structure of Acetyl Cyanide

1977 ◽  
Vol 32 (11) ◽  
pp. 1301-1308 ◽  
Author(s):  
G. K. Pandey ◽  
M. Andolfatto ◽  
H. Dreizler
Keyword(s):  
Double Resonance ◽  
Coupling Constants ◽  
Rotational Constants ◽  
Rigid Rotator ◽  
Methyl Group ◽  
Isotopic Species ◽  
Accuracy Of Measurements ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Hyperfine Splittings

Abstract Microwave spectra of symmetric and asymmetric forms of monodeuterated acetyl cyanide CH2DCOCN have been observed and measured. Significant differences occur between our assign­ment and those of Krisher and Wilson1. We have confirmed all our assignments with the help of microwave - microwave double resonance (MW-MW-DR) experiments. By fitting about twelve low J transition frequencies to a rigid rotator, accurate values for the rotational constants have been obtained. From the analysis of the quadrupole hyperfine splittings of some of the tran­sitions, the nuclear quadrupole coupling constants are also determined. Using the measured rotational constants for a number of molecular isotopic species of Refer­ence (1), and in addition those measured in this laboratory for the 15N, monodeuterated and normal species (determined with greater accuracy), a complete rs-and ro-structure has been calculated. The important conclusions are - i) the methyl group does not possess C3V symmetry and ii) the Ccarbonyl, - Ccyanide and C - N bonds are collinear within the accuracy of measurements.

Nuclear Quadrupole Hyperfine Structure in the Rotational Spectrum of 3-Chloropyridine. An Application of Microwave-Microwave Double Resonance Fourier Transform Spectroscopy

1988 ◽  
Vol 43 (7) ◽  
pp. 657-661 ◽  
Author(s):  
N. Heineking ◽  
H. Dreizler
Keyword(s):  
Fourier Transform ◽  
Hyperfine Structure ◽  
Double Resonance ◽  
Fourier Transform Spectroscopy ◽  
Coupling Constants ◽  
Rotational Spectrum ◽  
Rotational Constants ◽  
Modulation Technique ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

AbstractWe redetermined the rotational and the chlorine-35 and nitrogen-14 nuclear quadrupole coupling constants of 3-chloropyridine. The values are A = 5839.5330(12) MHz, B = 1604.1875(6) MHz, and C = 1258.3121 (5) MHz for the rotational constants, and χaa(Cl) = - 72.255(19) MHz, χbb(Cl) = + 38.500(13) MHz, χcc(Cl) = + 33.755(23) MHz and χaa(N) = - 0.009(13) MHz, χbb(N) = - 3.473(10) MHz, χCC(N) = + 3.482(16) MHz for the chlorine-35 and nitrogen-14 nuclear quadrupole coupling constants, respectively.Application of double resonance modulation technique is shown to greatly simplify the assign­ment of hyperfine structure components even of weak rotational transitions.

scholarly journals Microwave Spectrum and Quadrupole Coupling Constants of 2-Bromothiophene

1975 ◽  
Vol 30 (4) ◽  
pp. 541-548 ◽  
Author(s):  
P. J. Mjöberg ◽  
W. M. Ralowski ◽  
S. O. Ljunggren
Keyword(s):  
Ground State ◽  
Second Order ◽  
Coupling Constants ◽  
Order Perturbation ◽  
Vibrationally Excited ◽  
Rotational Constants ◽  
Isotopic Species ◽  
Principal Axes ◽  
Quadrupole Coupling ◽  
Hyperfine Splittings

Abstract The microwave spectra of the two 79Br and 81Br isotopic species of 2-bromothiophene have been measured in the region 18000-40000 MHz.For both isotopic species, the rotational constants of the ground state and one vibrationally excited state were determined, as well as the centrifugal distortion coefficients of the ground state. The ground state rotational constants in MHz are as follows:C4H332S79Br C4H332S81BrA = 5403.432 ±0.111 5403.563 ±0.095,B = 1139.0689±0.0010 1126.5173±0.0011 C = 940.5142±0.0018 931.9315±0.0009.In order to perform a second-order perturbation treatment of the quadrupole interaction, the matrix elements of products of direction cosines in terms of the symmetric top wave functions have been derived. By the first-and second-order perturbation analysis of the hyperfine splittings of the rotational lines, the nuclear quadrupole coupling constants have been determined. The values in MHz areXaa = 592.7 ±1.5 493.7 ±1.5,Xbb = -295.3 ±0.6 -245.6 ±0.7, Xcc = -297.4 ±1.6 -248.1 ±1.6,Xab = 80 ±9 64±8 ,in the principal axes system of the molecule.

Mikrowellenspektrum und rotationsspektroskopische Konstanten der Methylchlorsilane: CH3SiH2Cl, CH3SiD2Cl und CD3SiD2Cl / Microwave Spectrum and Rotational Spectroscopic Constants of Methyl-chloro-silane: CH3SiH2Cl, CH3SiD2Cl and CD3SiD2Cl

1975 ◽  
Vol 30 (11) ◽  
pp. 1441-1446
Author(s):  
W. Zeil ◽  
W. Braun ◽  
B. Haas ◽  
H. Knehr ◽  
F. Rückert ◽  
...  
Keyword(s):  
Microwave Spectrum ◽  
Coupling Constants ◽  
Spectroscopic Constants ◽  
Centrifugal Distortion ◽  
Rotational Constants ◽  
Microwave Spectra ◽  
Isotopic Species ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants

The microwave spectra of the following isotopic species of Methyl-chloro-silane: CH3SiH2Cl, CH3SiD2 and CD3SiD2Cl have been measured and the rotational spectroscopic constants (rotational constants, centrifugal distortion constants and nuclear quadrupole coupling constants) have been determined

Mikrowellenspektrum, Rotationskonstanten, Zentrifugalverzerrungskonstanten und Kernquadrupolkopplungskonstanten des CD3SiH2Cl. Über Bindungseigenschaften in Silicium-Halogeniden: 1. Mitteilung / Microwave spectrum, rotational constants, centrifugaldistortion constants and nuclear quadrupole coupling constants of CD3SiH2Cl

1972 ◽  
Vol 27 (7) ◽  
pp. 1150-1159 ◽  
Author(s):  
Werner Zeil ◽  
Richard Gegenheimer ◽  
Saskia Pferrer ◽  
Marwan Dakkouri
Keyword(s):  
Microwave Spectrum ◽  
Coupling Constants ◽  
Rotational Constants ◽  
Microwave Spectra ◽  
Isotopic Species ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

Abstract Microwave The microwave spectra of the following isotopic species of methylchloro-silane CD328SiH235Cl, CD329SiH235Cl, CD330SiH235Cl, CD328SiH237Cl have been measured and analyzed. The rotational constants, centrifugaldistortion constants and nuclear quadrupole coupling constants have been determined. The Si-Cl-distance is 2.049 Å respectively 2.052 Å as calculated by the rs method. The corresponding angles between the siliconchlorine-bond and the inertia-axis a are Θ = 26°53' respectively 26°49'

Mikrowellen-Spektrum und rotationsspektroskopische Konstanten des 1,3-Dichlorpropins [CH2ClC≡CCl]

1979 ◽  
Vol 34 (10) ◽  
pp. 1243-1248
Author(s):  
H. Günther ◽  
W. Zeil
Keyword(s):  
Coupling Constants ◽  
Centrifugal Distortion ◽  
Rotational Constants ◽  
Microwave Spectra ◽  
Isotopic Species ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants

Abstract The microwave spectra of three isotopic species of CH2ClC≡CCl were investigated and assigned. We report the rotational constants, centrifugal distortion constants and the nuclear quadrupole coupling constants.

The 33S Nuclear Quadrupole Coupling in the Rotational Spectrum of 2,2–Dimethylthiirane

1996 ◽  
Vol 51 (10-11) ◽  
pp. 1110-1112 ◽  
Author(s):  
Jens-Uwe Grabow ◽  
Masao Onda ◽  
Helmut Dreizler
Keyword(s):  
Hyperfine Structure ◽  
Coupling Constants ◽  
Rotational Spectrum ◽  
Rotational Constants ◽  
Its Analysis ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

Abstract The rotational spectrum of 33S 2,2-dimethylthiirane with its 33S nuclear quadrupole coupling hyperfine structure in the range 8.9 to 20.0 GHz and its analysis is reported. The rotational constants are A = 5507.4663(3), B = 3440.58395(18), and C = 2978.5723(3) MHz. The 33 S quadrupole coupling constants are χaa = -22.6390(23), χbb = 47.1830(50), and χcc = -24.5440(50) MHz.

The Rotational Spectra of Fluorinated Acetonitriles; 14N-nuclear Quadrupole Hyperfine Structures Measured with a Microwave Fourier Transform Spectrometer

1983 ◽  
Vol 38 (9) ◽  
pp. 1015-1021
Author(s):  
W. Kasten ◽  
H. Dreizler ◽  
Brian E. Job ◽  
John Sheridan
Keyword(s):  
Fourier Transform ◽  
Nitrogen Atom ◽  
Fourier Transform Spectroscopy ◽  
Coupling Constants ◽  
Fourier Transform Spectrometer ◽  
Rotational Spectra ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Hyperfine Splittings ◽  
Hyperfine Structures

Abstract The microwave spectra of CF3CN, CH2FCN, CHDFCN, CD2FCN and CHF2CN have been measured and analysed. The nuclear quadrupole hyperfine splittings due to 14N have been measured by Microwave Fourier Transform spectroscopy. The nuclear quadrupole coupling constants, transformed to the bonding axis systems of the C-C ≡ N groups, are shown to be in accord with structural predictions of the p-electron populations at the nitrogen atom.

Microwave Spectrum and Nuclear Quadrupole Coupling of 2-Chloropyridine

1987 ◽  
Vol 42 (2) ◽  
pp. 197-206 ◽  
Author(s):  
M. Meyer ◽  
U. Andresen ◽  
H. Dreizler
Keyword(s):  
Excited State ◽  
Ground State ◽  
Microwave Spectrum ◽  
Coupling Constants ◽  
Vibrationally Excited ◽  
Isotopic Species ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Mo Theory

The microwave spectrum of 2-chloropyridine, 2-Cl(C5H4N), has been studied to determine the 35Cl, 37Cl and 14N nuclear quadrupole coupling constants. The results are discussed within a simple MO theory. We propose an approximate r0-structure under certain assumptions. In addition to the ground state we observed one vibrationally excited state of both chlorine isotopic species of 2-chloropyridine.

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