Metal-ligand coupling constants

Analysis of trends in transition metal chemical shifts was in most cases attempted by exploring statistical correlations with other observable spectroscopic quantities such as ligand atom chemical shifts or metal-ligand coupling constants... 

A comparison of scalar ZORA DFT results (VWN nonhybrid local functional) with experimental data for the one-bond metal-ligand coupling constants of a number of complexes containing W, Pt and Hg (a few data points for Pb are also included) is displayed in Fig. 7. 

The NMR data for the diynyl ligands in LnM C=CC=CH can usually be assigned unequivocally on the basis of 7(CH) coupling constants [and J CP) in the case of metal centres bearing phosphine co-ligands]. Coupling constants to Sn, and nuclei have also been employed. In general, values... 

Autschbach and Ziegler presented relativistic spin-spin coupling constants based on the two-component ZORA formulation. They published four papers. In the first paper of their series, only the scalar relativistic part was included, and a full inclusion of the ZORA effects was implemented in the second paper. They used the density functional theory (DFT) approach. The first paper showed that scalar relativistic calculations are able to reproduce major parts of the relativistic effects on the one-bond metal-ligand couplings of systems containing Pt, Hg and Pb. It was found that the... 

Experimental confirmation of the metal-nitrogen coordination of thiazole complexes was recently given by Pannell et al. (472), who studied the Cr(0), Mo(0), and W(0) pentacarbonyl complexes of thiazole (Th)M(CO)5. The infrared spectra are quite similar to those of the pyridine analogs the H-NMR resonance associated with 2- and 4-protons are sharper and possess fine structure, in contrast to the broad, featureless resonances of free thiazole ligands. This is expected since removal of electron density from nitrogen upon coordination reduces the N quad-rupole coupling constant that is responsible for the line broadening of the a protons. 

Warren KD (1984) Calculations of the Jahn-Teller Coupling Constants for d Systems in Octahedral Symmetry via the Angular Overlap Model. 57 119-145 Warren KD (1977) Ligand Field Theory off-Orbital Sandwich Complexes. 33 97-137 Warren KD (1976) Ligand Field Theory of Metal Sandwich Complexes. 27 45-159 Watson RE, Perlman ML (1975) X-Ray Photoelectron Spectroscopy. Application to Metals and Alloys. 24 83-132... 

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