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Rotational-resonance distance measurements in multi-spin systems

Verhoeven, A., Williamson, P.T.F., Zimmermann, H., Ernst, M. and Meier, B.H. (2004) Rotational-resonance distance measurements in multi-spin systems Journal of Magnetic Resonance, 168, (2), pp. 314-326. (doi:10.1016/j.jmr.2004.03.009).

Record type: Article

Abstract

It is demonstrated that internuclear distances can be evaluated from rotational-resonance (RR) experiments in uniformly 13C-labelled compounds. The errors in the obtained distances are less than 10% without the need to know any parameters of the spin system except the isotropic chemical shifts of all spins. We describe the multi-spin system with a simple fictitious spin-1/2 model. The influence of the couplings to the passive spins (J and dipolar coupling) is described by an empirical constant offset from the rotational-resonance condition. Using simulated data for a three-spin system, we show that the two-spin model describes the rotational-resonance transfer curves well as long as none of the passive spins is close to a rotational-resonance condition with one of the active spins. The usability of the two-spin model is demonstrated experimentally using a sample of acetylcholine perchlorate with labelling schemes of various levels of complexity. Doubly-, triply-, and fully labelled compounds lead to strongly varying RR polarization-transfer curves but the evaluated distances using the two-spin model are identical within the expected error limits and coincide with the distance from the X-ray structure. Rotational-resonance distance measurements in fully labelled compounds allow, in particular, the measurement of weak couplings in the presence of strong couplings.

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More information

Submitted date: 14 November 2003
Published date: 1 June 2004

Identifiers

Local EPrints ID: 56632
URI: http://eprints.soton.ac.uk/id/eprint/56632
PURE UUID: 4ac40e43-7ffc-4ef8-9c43-5d2e8e20e42a
ORCID for P.T.F. Williamson: ORCID iD orcid.org/0000-0002-0231-8640

Catalogue record

Date deposited: 08 Aug 2008
Last modified: 17 Jul 2017 14:30

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Contributors

Author: A. Verhoeven
Author: H. Zimmermann
Author: M. Ernst
Author: B.H. Meier

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