Acetylenic carbon-13 chemical shift tensors for diphenylacetylene and (eta2-Diphenylacetylene)Pt(PPh3)2: a solid-state NMR and theoretical study

Inorganic Chemistry
Kristopher J HarrisRoderick E. Wasylishen

Abstract

The structure of (eta2-diphenylacetylene)Pt(PPh3) (2), as well as those of its dichloromethane and benzene solvates, is determined via X-ray crystallography. An investigation of the chemical shift (CS) tensors of the 13C-labeled carbons in Ph13C13CPh and (eta2-Ph13C13CPh)Pt(PPh3)2.(C6H6) is carried out via analysis of 13C NMR spectra from stationary solid samples. The principal components of the CS tensors as well as their orientations with respect to the 13C,13C internuclear vector are determined. DFT calculations of these CS tensors are in close agreement with the experimental values. For diphenylacetylene (tolane), the orientations and principal-component magnitudes of the alkynyl carbon CS tensors are comparable to those for other alkynyl carbons, although the CS tensor is not axially symmetric in this case. Coordination to platinum causes a change in the CS tensor orientation and a net increase in the isotropic chemical shift, resulting from a significant increase in two principal components (delta11 and delta33) while the third (delta22) decreases only slightly. The measured carbon CS tensors in the platinum complex bear a striking similarity to those of the alkenyl carbons in trans-Ph(H)C=C(H)Ph, and a short theoretical ...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Dec 26, 2001·Chemical Reviews·G Frenking, N Fröhlich
Apr 13, 2002·Solid State Nuclear Magnetic Resonance·Guy M Bernard, Roderick E Wasylishen
Feb 14, 2004·The Journal of Organic Chemistry·Kenneth B WibergJames C Duchamp

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Citations

Apr 12, 2008·Journal of the American Chemical Society·Frédéric BlancLyndon Emsley
Sep 28, 2006·Journal of the American Chemical Society·Hiyam HamaedRobert W Schurko

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