14N and35Cl nuclear quadrupole coupling constants in thiazyl chloride from microwave spectroscopy andab initio molecular orbital computations

1984 ◽  
Vol 3 (3) ◽  
pp. 475-488 ◽  
Author(s):  
R. Cervellati ◽  
D. G. Lister ◽  
A. Degli Esposti ◽  
F. Ortolani
Keyword(s):  
Molecular Orbital ◽  
Microwave Spectroscopy ◽  
Coupling Constants ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

33S Nuclear Hyperfine Structure in the Rotational Spectrum of Thiazole

1993 ◽  
Vol 48 (12) ◽  
pp. 1219-1222 ◽  
Author(s):  
U. Kretschmer ◽  
H. Dreizler
Keyword(s):  
Fourier Transform ◽  
Hyperfine Structure ◽  
Molecular Beam ◽  
Microwave Spectroscopy ◽  
Coupling Constants ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants

Abstract We investigated the 33S nuclear quadrupole coupling of thiazole- 33S in natural abundance by molecular beam Fourier transform microwave spectroscopy. In addition the 14N nuclear quadrupole coupling could be analyzed with high precision. We derived the rotational constants A = 8529.29268 (70) MHz, B = 5427.47098 MHz, and C = 3315.21676 (26) MHz, quartic centrifugal distortion constants and the quadrupole coupling constants of 33S χaa = 7.1708 (61) MHz and χbb= -26.1749 (69) MHz and of 14N χ aa = -2.7411 (61) MHz and χbb = 0.0767 (69) MHz.

Rotational spectrum and properties of the hydrogen-bonded heterodimer H 2 O· · · HCN from pulsed-nozzle, Fourier-transform microwave spectroscopy

1984 ◽  
Vol 396 (1811) ◽  
pp. 405-423 ◽  
Keyword(s):  
Fourier Transform ◽  
Microwave Spectroscopy ◽  
Coupling Constants ◽  
Spectroscopic Constants ◽  
Rotational Spectrum ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Fourier Transform Microwave Spectroscopy ◽  
Pulsed Nozzle ◽  
Hydrogen Bonded

The ground state rotational spectrum of a hydrogen-bonded heterodimer formed from water and hydrogen cyanide has been detected and measured by using the technique of pulsed-nozzle, Fourier-transform microwave spectroscopy. Rotational constants ( B 0 , C 0 ) centrifugal distortion constants ( ∆ J , ∆ JK ) and, where appropriate, 14 N-, D- or 17 O-nuclear quadrupole coupling constants have been determined for the following isotopic species; H 2 16 O· · · HC 14 N, H 2 18 O· · · HC 14 N, H 2 16 O· · · HC 15 N, HD 16 O· · · HC 15 N, D 2 16 O· · · HC 15 N, H 2 16 O· · · DC 15 N, HD 16 O· · · DC 15 N and H 2 17 O· · · HC 15 N. An analysis of these spectroscopic constants indicates that the heterodimer is effectively planar, with a pair of equivalent protons and the arrangement H 2 O· · · HCN. The intermolecular interaction is through a hydrogen bond between HCN and H 2 O and the distance between the O and C nuclei r (O· · · C) is 3.157 Å (1Å = 10 -10 m). An interpretation of the nuclear quadrupole coupling constants leads to the conclusion that arccos <cos 2 Φ > ½ ≈ 51°, where Φ is the angle between the local C 2 axis of H 2 O and the a -axis of the complex; and that arccos <cos 2 θ > ½ ≈ 10°, where θ is the angle between the HCN axis and the a -axis. The intermolecular stretching force constant k σ = 11 Nm -1 has been determined from ∆ J .

The 33S Nuclear Hyperfine Structure in the Rotational Spectrum of Isothiazole

1994 ◽  
Vol 49 (11) ◽  
pp. 1059-1062
Author(s):  
J. Gripp ◽  
U. Kretschmer ◽  
H. Dreizler
Keyword(s):  
Fourier Transform ◽  
Hyperfine Structure ◽  
Molecular Beam ◽  
Microwave Spectroscopy ◽  
Coupling Constants ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants

Abstract We investigated the 33S nuclear quadrupole coupling in the rotational spectrum of isothiazole in natural abundance by molecular beam Fourier transform microwave spectroscopy. In addition the 14N nuclear quadrupole coupling could be analyzed with high precision. We derived the rotational constants A = 8275.51880(80) MHz, B = 5767.06181 (40) MHz, and C = 3396.85702(36) MHz, quartic centrifugal distortion constants, and the quadrupole coupling constants χaa (33S) = 8.7015 (57) MHz, χbb(33S) = -32.9696(60) MHz, χaa(14N) = 1.0732(47) MHz and χbb(14N) = -2.4753(46) MHz.

The 14N Nuclear Quadrupole Coupling in E- and Z-C-Cyanomethanimine; its Prediction from Restricted Hartree-Fock Wave Functions and its Experimental Determination by High Resolution Microwave Spectroscopy

1992 ◽  
Vol 47 (4) ◽  
pp. 573-582
Author(s):  
H. Krause ◽  
D. H. Sutter
Keyword(s):  
Microwave Spectroscopy ◽  
Wave Functions ◽  
Coupling Constants ◽  
Reasonable Accuracy ◽  
Molecular Plane ◽  
Hartree Fock ◽  
Field Gradients ◽  
Quadrupole Coupling ◽  
E And Z Isomers ◽  
Nuclear Quadrupole

AbstractThe 14N hyperfine multiplets of low-7 rotational transitions of the E and Z isomers of HN = CH - C ≡ N, produced by flash pyrolysis from (CH3)2N -C ≡ N as precursor, were observed and analysed. The quadrupole coupling constants determined are (c-axis perpendicular to the molecular plane): The observed hfs multiplets were predicted with reasonable accuracy from RHF/6-311G** field gradients, once the latter had been scaled appropriately to compensate partly for the typical errors in the RHF-wave functions. The hitherto unmeasured 14N hyperfine multiplets of the related pyruvonitriles, H - N = C(CH3) - C ≡ N, are predicted.

scholarly journals 35Cl Nuclear Quadrupole Interaction in Thionyl Chloride

1983 ◽  
Vol 38 (7) ◽  
pp. 769-773 ◽  
Author(s):  
Fernando Mata ◽  
Norberto Carballo
Keyword(s):  
Quadrupole Interaction ◽  
Thionyl Chloride ◽  
Nuclear Quadrupole Interaction ◽  
Microwave Spectroscopy ◽  
Coupling Constants ◽  
Electronic Distribution ◽  
Principal Axes ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

Abstract 21 hyperfine multiplets, up to J = 12, have been measured for thionyl chloride (32S16O35Cl2), by means of microwave spectroscopy in the region 18.0 -26.5 GHz. Nuclear quadrupole coupling constants along the principal axes of inertia were determined to be χaa = - 25.004 ± 0.040 MHz, χbb = -0.009 ± 0.025 MHz and χcc = 25.013 ± 0.031 MHz. Also, coupling constants along the S-Cl bond axis (z axis) and two axes perpendicular to this have been calculated to be χxx = 65.93 MHz, /χyy = 30.36 MHz and χzz = -96.30 MHz. These values have been compared with those of other workers and with those of other related molecules. Information about the electronic distribution in the S-Cl bond has been obtained from the values of these constants, and the results have been discussed.

CNDO/2 study of some polyvalent iodine compounds. I. Negative ions

1974 ◽  
Vol 27 (7) ◽  
pp. 1381 ◽  
Author(s):  
RW Hollingworth ◽  
S Hacobian
Keyword(s):  
Molecular Orbital ◽  
Negative Ions ◽  
Force Constants ◽  
Coupling Constants ◽  
Molecular Orbital Calculations ◽  
Harmonic Force ◽  
Iodine Compounds ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Equilibrium Geometries

A study has been made of the bonding of some negative polyvalent iodine ions by means of CNDO/2 molecular orbital calculations. The theoretical equilibrium geometries, harmonic force constants, nuclear quadrupole coupling constants and charge distributions have been calculated. The results tend to confirm the Pimentel theory of bonding, whereby iodine achieves its polyvalence through the delocalization of electrons in the molecular orbital composed of the bonding p-orbitals of the atoms in the ions.

The 33S Nuclear Quadrupole Hyperfine Coupling in the Rotational Spectrum of 33S Dimethylsulfoxide

1995 ◽  
Vol 50 (7) ◽  
pp. 666-668 ◽  
Author(s):  
U. Kretschmer
Keyword(s):  
Fourier Transform ◽  
Molecular Beam ◽  
Hyperfine Coupling ◽  
Microwave Spectroscopy ◽  
Coupling Constants ◽  
Rotational Spectrum ◽  
Isotopic Abundance ◽  
Natural Isotopic Abundance ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

The rotational spectrum of the 33S dimethylsulfoxide in natural isotopic abundance has been studied using molecular beam Fourier transform microwave spectroscopy. Rotational and quadrupole coupling constants could be extracted from the spectra. They were found to be A = 7017.5456(16) MHz, B = 6894.5117(17) MHz, C=4218.14115(84) MHz, χaa-15.720(18) MHz, χbb= -17.045(23), and χcc = 32.765(25) MHz.

Sign in / Sign up

Export Citation Format

Share Document