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rdf:type
lifeskim:mentions
pubmed:issue
15
pubmed:dateCreated
2010-4-14
pubmed:abstractText
Solid-state (115)In and (31)P NMR spectroscopy, relativistic density functional theory (DFT) calculations, and single-crystal X-ray diffraction were used to investigate a series of triarylphosphine indium(III) trihalide adducts, X(3)In(PR(3)) and X(3)In(PR(3))(2) (X = Cl, Br or I; PR(3) = triarylphosphine ligand). The electric field gradient tensors at indium as well as the indium and phosphorus magnetic shielding tensors and the direct and indirect (115)In-(31)P spin-spin coupling were characterized; for complexes possessing a C(3) symmetry axis, the anisotropy in the indirect spin-spin coupling, DeltaJ((115)In,(31)P), was also determined. The (115)In quadrupolar coupling constants, C(Q)((115)In), range from +/-1.25 +/- 0.10 to -166.0 +/- 2.0 MHz. For any given phosphine ligand, the indium nuclei are most shielded for X = I and least shielded for X = Cl, a trend also observed for other group-13 nuclei in M(III) complexes. This experimental trend, attributed to spin-orbit effects of the halogen ligands, is reproduced by the DFT calculations. The spans of the indium magnetic shielding tensors for these complexes, delta(11)-delta(33), range from 40 +/- 7 to 710 +/- 60 ppm; those determined for phosphorus range from 28 +/- 1.5 to 50 +/- 3 ppm. Values of (1)J((115)In,(31)P) range from 550 +/- 20 to 2500 +/- 20 Hz. For any given halide, the (1)J((115)In,(31)P) values generally increase with increasing basicity of the PR(3) ligand. Calculated values of (1)J((115)In,(31)P) and DeltaJ((115)In,(31)P) duplicate experimental trends and indicate that both the Fermi-contact and spin-dipolar Fermi-contact mechanisms make important contributions to the (1)J((115)In,(31)P) tensors.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Apr
pubmed:issn
1520-5126
pubmed:author
pubmed:issnType
Electronic
pubmed:day
21
pubmed:volume
132
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
5479-93
pubmed:year
2010
pubmed:articleTitle
Solid-state 115In and 31P NMR studies of triarylphosphine indium trihalide adducts.
pubmed:affiliation
Department of Chemistry, Gunning/Lemieux Chemistry Centre, University of Alberta, Edmonton, Alberta, Canada T6G 2G2.
pubmed:publicationType
Journal Article