Determination of Molecular Torsion Angles Using Nuclear Singlet Relaxation

Michael C. D. Tayler; Sabrina Marie; A. Ganesan; Malcolm H. Levitt

doi:10.1021/ja1012917

Determination of Molecular Torsion Angles Using Nuclear Singlet Relaxation

Michael C. D. Tayler, Sabrina Marie, A. Ganesan, Malcolm H. Levitt

School of Pharmacy

Research output: Contribution to journal › Article › peer-review

41 Citations (Scopus)

Abstract

The exponential relaxation time constant, TS, of a nuclear singlet state is influenced by the proximity of neighboring NMR-active nuclei. For methylene groups in particular this dependence is much stronger than the case for other NMR relaxation constants, including the “conventional” relaxation time constant, T1, of the longitudinal magnetization. This sensitivity provides a new route for determining torsional angles plus other molecular structural details in the isotropic solution phase.

Original language	English
Pages (from-to)	8225-8227
Number of pages	3
Journal	Journal of the American Chemical Society
Volume	132
Issue number	24
DOIs	https://doi.org/10.1021/ja1012917
Publication status	Published - 27 May 2010

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10.1021/ja1012917

Cite this

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title = "Determination of Molecular Torsion Angles Using Nuclear Singlet Relaxation",

abstract = "The exponential relaxation time constant, TS, of a nuclear singlet state is influenced by the proximity of neighboring NMR-active nuclei. For methylene groups in particular this dependence is much stronger than the case for other NMR relaxation constants, including the “conventional” relaxation time constant, T1, of the longitudinal magnetization. This sensitivity provides a new route for determining torsional angles plus other molecular structural details in the isotropic solution phase.",

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AU - Marie, Sabrina

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AU - Levitt, Malcolm H.

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AB - The exponential relaxation time constant, TS, of a nuclear singlet state is influenced by the proximity of neighboring NMR-active nuclei. For methylene groups in particular this dependence is much stronger than the case for other NMR relaxation constants, including the “conventional” relaxation time constant, T1, of the longitudinal magnetization. This sensitivity provides a new route for determining torsional angles plus other molecular structural details in the isotropic solution phase.

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