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Distance Measurements Between Boron and Carbon at Natural Abundance Using Magic Angle Spinning REAPDOR NMR and a Universal Curve

Distance Measurements Between Boron and Carbon at Natural Abundance Using Magic Angle Spinning REAPDOR NMR and a Universal Curve

Evgeny Nimerovsky, Amir Goldbourt

Phys Chem Chem Phys. 2012 Oct 14;14(38):13437-43.

PMID: 22948445

Abstract:

The rotational echo adiabatic passage double resonance (REAPDOR) magic angle spinning NMR experiment efficiently recouples the dipolar interaction between a spin-1/2 and a spin >1/2, enabling accurate and efficient measurement of their inter-nuclear distance. We demonstrate that under adiabatic conditions a universal curve that depends only on the inter-nuclear distance fits the REAPDOR recoupling curve for a (13)C (spin-1/2)-(11)B (spin-3/2) spin pair. In 4-(hydroxymethyl)phenylboronic acid MIDA ester the inter-nuclear distance between the methyl carbon and boron was determined to be 2.76 ± 0.14 Å, in agreement with the distance of 2.68 Å determined by X-ray crystallography. Similar experiments performed at two different spinning speeds and fit simultaneously to the same curve give a distance of 2.73 Å and distances to other carbons in the molecule are also determined. The low abundance of carbon-13 at natural abundance (1.1%) and the reduced abundance of boron-11 (80.1%) render the experiment insensitive to (13)C-(13)C homonuclear couplings and significantly reduce the effect of a second boron nucleus at a longer distance. This approach can be extended to any spin-3/2 coupled to a spin-1/2.

Chemicals Related in the Paper:

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AP109737577	Phenylboronic acid MIDA ester	109737-57-7	Price
AP1105069279	cis-2-Bromovinylboronic acid MIDA ester	1105069-27-9	Price
AP117311849	Cyclopentylboronic acid MIDA ester	117311-84-9	Price
AP1227700426	6-Methyl-2-pyridinylboronic acid MIDA ester	1227700-42-6	Price
LS7931335	1-Naphthylboronic acid MIDA ester		Price
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LS7931392	trans-3-Phenyl-1-propen-1-ylboronic acid MIDA ester		Price

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