Solid-state 45 Sc NMR studies of Cp*2 Sc-X and Cp*2 ScX(THF)

Dalton Transactions : an International Journal of Inorganic Chemistry
Winn HuynhMatthew P Conley

Abstract

Cp*2Sc-X, where X is a halide, were synthesized and studied by solid-state 45Sc NMR to determine how the Sc-X bond affects quadrupolar NMR parameters. The experimental quadrupolar coupling constants (CQ) show that the fluoride has the largest coupling constant and that the iodide has the smallest coupling constant. DFT analysis of this data indicates that the CQ of these compounds is related to core scandium and halide orbitals, which is related to polarizability of the halide and the Sc-X distance. Cp*2ScX(THF) were also investigated by solid-state 45Sc NMR spectroscopy, and have much smaller CQ values than the base-free halides. This is related to the change in structure of the THF adduct and occupation of orbitals of π-symmetry that reduce CQ.

References

Nov 1, 1996·Journal of Magnetic Resonance. Series a·J P AmoureuxS Steuernagel
Mar 7, 2002·Journal of the American Chemical Society·Paul G HayesRobert McDonald
Jan 16, 2003·Journal of the American Chemical Society·Robert A StocklandRichard F Jordan
Apr 3, 2003·Journal of the American Chemical Society·Stephen R FoleyRichard F Jordan
Jan 13, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Joel A TangRobert W Schurko
Jun 15, 2006·Chemical Reviews·Peter M ZeimentzJun Okuda
Aug 10, 2006·Journal of the American Chemical Society·Aaron J Rossini, Robert W Schurko
Mar 5, 2009·Journal of the American Chemical Society·Aaron J RossiniRobert W Schurko
Mar 4, 2011·Journal of Computational Chemistry·Stefan GrimmeLars Goerigk
Jun 8, 2012·Journal of the American Chemical Society·Andreas BerkefeldOdile Eisenstein
Oct 9, 2014·Journal of the American Chemical Society·Sharon E Ashbrook, Scott Sneddon
Jul 28, 2015·Accounts of Chemical Research·Masayoshi NishiuraZhaomin Hou
Apr 6, 2017·Chemistry : a European Journal·Raynald GiovineFrédérique Pourpoint
Aug 12, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·T VancompernolleR M Gauvin

❮ Previous
Next ❯

Citations

Feb 23, 2021·The Journal of Physical Chemistry Letters·Christopher P GordonChristophe Copéret

❮ Previous
Next ❯

Methods Mentioned

BETA
NMR
PCR
X-ray

Software Mentioned

Topspin
Sola

Related Concepts

Related Feeds

Birth Defects

Birth defects encompass structural and functional alterations that occur during embryonic or fetal development and are present since birth. The cause may be genetic, environmental or unknown and can result in physical and/or mental impairment. Here is the latest research on birth defects.