Effect of ring size on NMR parameters: cyclic bisphosphine complexes of molybdenum, tungsten, and platinum. Bond angle dependence of metal shieldings, metal-phosphorus coupling constants, and the phosphorus-31 chemical shift anisotropy in the solid state

1992 ◽  
Vol 11 (3) ◽  
pp. 1033-1043 ◽  
Author(s):  
Ekkehard Lindner ◽  
Riad Fawzi ◽  
Hermann August Mayer ◽  
Klaus Eichele ◽  
Wolfgang Hiller
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Bond Angle ◽  
Chemical Shift Anisotropy ◽  
Coupling Constants ◽  
Ring Size ◽  
Nmr Parameters ◽  
Angle Dependence

Solid-state nuclear magnetic resonance studies of triphenylsilyl-, triphenyltin-, and triphenyllead(pentacarbonyl)manganese(I) complexes

1999 ◽  
Vol 77 (11) ◽  
pp. 1892-1898 ◽  
Author(s):  
Dharamdat Christendat ◽  
Ian S Butler ◽  
Denis FR Gilson ◽  
Frederick G Morin
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Dipolar Coupling ◽  
Chemical Shifts ◽  
Chemical Shift Anisotropy ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Chemical Shift Tensors ◽  
Lead Compounds ◽  
Spin Spin Coupling

The solid-state CP MAS (29Si, 119Sn, and 207Pb) NMR spectra of the triphenylsilyl-, triphenyltin-, and triphenyllead(pentacarbonyl)manganese(I) complexes, (Ph3E)Mn(CO)5 (E = Si, Sn, Pb), have been analyzed to give the chemical shifts, one-bond spin-spin coupling constants, 1JE-Mn, the "effective-dipolar" coupling constants (D - ΔJ/3), the chemical shift tensors, and the spin-spin anisotropy (ΔJ), where the analysis permits. For the tin and lead compounds, three and four sets of chemical shifts, respectively, were observed, and two different polymorphs occur for the lead complex, depending on the solvent used for recrystallization. The average values of the reduced coupling constants, 1KMn-Si (2.64 × 1020 T2 J-1), 1KSn-Mn (1.25 × 1020 T2 J-1), and 1KPb-Mn (4.18 × 1020 T2 J-1) showed a linear correlation with the s-electron densities at the respective metal nuclei. The principal components of the chemical shift tensors have been determined for the tin and lead compounds.Key words: manganese-group-14 compounds, solid-state 29Si, 119Sn, and 207Pb CP MAS NMR, spin-spin coupling, chemical shift anisotropy, quadrupole coupling.

Determination of the 15 N chemical shift anisotropy in natural abundance samples by proton-detected 3D solid-state NMR under ultrafast MAS of 70 kHz

2019 ◽  
Vol 57 (6) ◽  
pp. 294-303 ◽  
Author(s):  
Federica Rossi ◽  
Nghia Tuan Duong ◽  
Manoj Kumar Pandey ◽  
Michele R. Chierotti ◽  
Roberto Gobetto ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Solid State Nmr ◽  
Chemical Shift Anisotropy ◽  
Natural Abundance ◽  
3D Solid

NMR spin–spin coupling constants: bond angle dependence of the sign and magnitude of the vicinal3JHFcoupling

2016 ◽  
Vol 18 (34) ◽  
pp. 24119-24128 ◽  
Author(s):  
Renan V. Viesser ◽  
Lucas C. Ducati ◽  
Jochen Autschbach ◽  
Cláudio F. Tormena
Keyword(s):  
Angular Dependence ◽  
Bond Angle ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Angle Dependence ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Angular dependence of the sign, magnitude, and through space and through bond transmission of the vicinal3JHFFcoupling.

Solid-state phosphorus-31 NMR investigations of phosphido-bridged complexes: chemical shift bond angle correlations

1989 ◽  
Vol 28 (22) ◽  
pp. 4120-4124 ◽  
Author(s):  
A. J. Carty ◽  
C. A. Fyfe ◽  
M. Lettinga ◽  
S. Johnson ◽  
L. H. Randall
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Bond Angle

scholarly journals Insight into the local environment of magnesium and calcium in low-coordination-number organo-complexes using 25Mg and 43Ca solid-state NMR: a DFT study

2017 ◽  
Vol 73 (3) ◽  
pp. 208-218 ◽  
Author(s):  
Christel Gervais ◽  
Cameron Jones ◽  
Christian Bonhomme ◽  
Danielle Laurencin
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Metal Ions ◽  
Solid State Nmr ◽  
Chemical Shift Anisotropy ◽  
Local Environment ◽  
Coordination Numbers ◽  
Highly Sensitive ◽  
Calcium Complexes ◽  
Insight Into

With the increasing number of organocalcium and organomagnesium complexes under development, there is a real need to be able to characterize in detail their local environment in order to fully rationalize their reactivity. For crystalline structures, in cases when diffraction techniques are insufficient, additional local spectroscopies like 25Mg and 43Ca solid-state NMR may provide valuable information to help fully establish the local environment of the metal ions. In this current work, a prospective DFT investigation on crystalline magnesium and calcium complexes involving low-coordination numbers and N-bearing organic ligands was carried out, in which the 25Mg and 43Ca NMR parameters [isotropic chemical shift, chemical shift anisotropy (CSA) and quadrupolar parameters] were calculated for each structure. The analysis of the calculated parameters in relation to the local environment of the metal ions revealed that they are highly sensitive to very small changes in geometry/distances, and hence that they could be used to assist in the refinement of crystal structures. Moreover, such calculations provide a guideline as to how the NMR measurements will need to be performed, revealing that these will be very challenging.

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