2014
DOI: 10.1039/c4sc00603h
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Boron–boronJcoupling constants are unique probes of electronic structure: a solid-state NMR and molecular orbital study

Abstract: J couplings measured between 11B spin pairs in solid diboron compounds provide insight into electronic structure and crystallographic symmetry.

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Cited by 39 publications
(80 citation statements)
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“…Finally, this work demonstrated how the X-quadrupolar coupling constant can be taken as a measure of the strength of the halogen bond in structurally similar systems: the p-type NLMO centred on Cl − identified as dominating the value of the quadrupolar coupling constant is the same orbital that donates electron density to the -hole on iodine. 13 C CP/MAS NMR spectroscopy on related systems additionally shows how the carbon chemical shifts of C-I … Y-Z fragments are characteristic of the halogen bond. When the carbon-iodine bond lengthens, the 13 C chemical shift is observed to increase.…”
Section: Noncovalent Interactions: Halogen Bondsmentioning
confidence: 99%
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“…Finally, this work demonstrated how the X-quadrupolar coupling constant can be taken as a measure of the strength of the halogen bond in structurally similar systems: the p-type NLMO centred on Cl − identified as dominating the value of the quadrupolar coupling constant is the same orbital that donates electron density to the -hole on iodine. 13 C CP/MAS NMR spectroscopy on related systems additionally shows how the carbon chemical shifts of C-I … Y-Z fragments are characteristic of the halogen bond. When the carbon-iodine bond lengthens, the 13 C chemical shift is observed to increase.…”
Section: Noncovalent Interactions: Halogen Bondsmentioning
confidence: 99%
“…In this section, I will describe some of the recent work of graduate student Frédéric Perras on the measurement and interpretation of J couplings between quadrupolar nuclei. 10,11,12,13,14 Most metal nuclides are quadrupolar, and their NMR spectra are typically dominated by the quadrupolar interaction. This often results in fast relaxation in solution, effectively wiping out the resonances, or very broad powder patterns in solids.…”
Section: Fundamental Solid-state Nmrmentioning
confidence: 99%
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