The rotational spectrum of chlorine trifluoride, ClF3. Centrifugal distortion analysis, Cl nuclear magnetic shielding tensor, structure, and the harmonic force field

2001 ◽  
Vol 3 (9) ◽  
pp. 1570-1575 ◽  
Author(s):  
Holger S. P. Müller
Keyword(s):  
Force Field ◽  
Magnetic Shielding ◽  
Rotational Spectrum ◽  
Tensor Structure ◽  
Centrifugal Distortion ◽  
Harmonic Force ◽  
Distortion Analysis ◽  
Shielding Tensor ◽  
Nuclear Magnetic

The microwave spectrum of the ClS2 free radical

1994 ◽  
Vol 72 (11-12) ◽  
pp. 1043-1050 ◽  
Author(s):  
Masaharu Fujitake ◽  
Eizi Hirota
Keyword(s):  
Free Radical ◽  
Force Field ◽  
Electronic Spectroscopy ◽  
Spin Rotation ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Harmonic Force ◽  
Isotopic Species ◽  
Spin Resonance ◽  
Centrifugal Distortion Constants

The rotational spectrum of the ClS2 free radical in the gaseous phase has been observed in the millimetre- and submillimetre-wave regions. The ClS2 radical was generated by a dc glow discharge in either S2Cl2 or SCl2. Both a- and b-type R-branch transitions, most of which were split into two fine structure components, were detected for both of the 35Cl and 37Cl isotopic species in the ground vibronic state. As expected from the small hyperfine interaction constants reported by an electron spin resonance (ESR) study, the hyperfine structure was resolved for none of the transitions observed in the present study. Analysis of the observed transition frequencies yielded rotational and centrifugal distortion constants and also spin–rotation interaction constants with their centrifugal corrections. The spin–rotation interaction constants obtained in the present study were consistent with g values of the ESR study. The rotational constants of the two isotopic species led to the structure parameters r(S—S) = 1.906 (7) Å, r(S—Cl) = 2.071 (5) Å, and θ(SSCl) = 110.3 (4)°. A harmonic force field was derived from the observed centrifugal distortion constants and inertial defects combined with the ν1 frequency reported in literature on electronic spectroscopy. This harmonic force field yielded the ν2 and ν3 frequencies (445 (21) and 213.0 (2) cm−1, respectively, for 35ClS2), which differed considerably from the values reported previously.

Probing solid iminobis(diorganophosphine chalcogenide) systems with multinuclear magnetic resonance

2009 ◽  
Vol 87 (1) ◽  
pp. 348-360 ◽  
Author(s):  
Bryan A Demko ◽  
Roderick E Wasylishen
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Solid State Nmr ◽  
Magnetic Shielding ◽  
Chemical Shift Tensors ◽  
X Ray ◽  
X Ray Crystallography ◽  
Shielding Tensor ◽  
Nuclear Magnetic Shielding Tensors ◽  
Nuclear Magnetic

A 31P and 77Se solid-state NMR investigation of the iminobis(diorganophosphine chalcogenide) HN(R2PE)2 (R = Ph,iPr; E = O, S, Se) systems is presented. The NMR results are discussed in terms of the known HN(R2PE)2 structures available from X-ray crystallography. The phosphorus chemical shift tensors are found to be sensitive to the nature of the alkyl and chalcogen substituents. The nature of the R group also influences the selenium chemical shift tensors of HN(R2PSe)2 (R = Ph, iPr), which are shown to be sensitive to hydrogen bonding in the dimer structure of HN(Ph2PSe)2 and to the presence of disorder in the case of HN(iPr2PSe)2. Scalar relativistic ZORA DFT nuclear magnetic shielding tensor calculations were performed yielding the orientations of the corresponding chemical shift tensors. A theoretical investigation into the effect of the E-P···P-E “torsion” angle on the phosphorus and selenium chemical shift tensors of a truncated HN(Me2PSe)2 system indicates that the electronic effect of the alkyl group on the respective nuclear magnetic shielding tensors are more important than the steric effect of the E-P···P-E torsion angle.Key words: iminobis(diorganophosphine chalcogenide), solid-state NMR, 31P NMR, 77Se NMR, ZORA DFT.

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.

Nuclear magnetic shielding and chirality. I. The shielding tensor of Xe interacting with Ne helices

2003 ◽  
Vol 119 (5) ◽  
pp. 2685-2690 ◽  
Author(s):  
Devin N. Sears ◽  
Cynthia J. Jameson ◽  
Robert A. Harris
Keyword(s):  
Magnetic Shielding ◽  
Shielding Tensor ◽  
Nuclear Magnetic
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