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Title: A unified heteronuclear decoupling strategy for magic-angle-spinning solid-state NMR spectroscopy

Abstract

A unified strategy of two-pulse based heteronuclear decoupling for solid-state magic-angle spinning nuclear magnetic resonance is presented. The analysis presented here shows that different decoupling sequences like two-pulse phase-modulation (TPPM), X-inverse-X (XiX), and finite pulse refocused continuous wave (rCW{sup A}) are basically specific solutions of a more generalized decoupling scheme which incorporates the concept of time-modulation along with phase-modulation. A plethora of other good decoupling conditions apart from the standard, TPPM, XiX, and rCW{sup A} decoupling conditions are available from the unified decoupling approach. The importance of combined time- and phase-modulation in order to achieve the best decoupling conditions is delineated. The consequences of different indirect dipolar interactions arising from cross terms comprising of heteronuclear and homonuclear dipolar coupling terms and also those between heteronuclear dipolar coupling and chemical-shift anisotropy terms are presented in order to unfold the effects of anisotropic interactions under different decoupling conditions. Extensive numerical simulation results are corroborated with experiments on standard amino acids.

Authors:
; ;  [1];  [2];  [3]
  1. Center for Insoluble Protein Structures, Interdisciplinary Nanoscience Center (iNANO) and Department of Chemistry, Aarhus University, Gustav Wieds Vej 14, DK-8000 Aarhus C (Denmark)
  2. Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400005 (India)
  3. (India)
Publication Date:
OSTI Identifier:
22415764
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 18; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTROSCOPY; AMINO ACIDS; ANISOTROPY; CHEMICAL SHIFT; COMPUTERIZED SIMULATION; COUPLING; DECOUPLING; MODULATION; NMR SPECTRA; NUCLEAR MAGNETIC RESONANCE; SOLUTIONS; SPECTROSCOPY

Citation Formats

Equbal, Asif, Bjerring, Morten, Nielsen, Niels Chr., E-mail: madhu@tifr.res.in, E-mail: ncn@inano.au.dk, Madhu, P. K., E-mail: madhu@tifr.res.in, E-mail: ncn@inano.au.dk, and TIFR Centre for Interdisciplinary Sciences, 21 Brundavan Colony, Narsingi, Hyderabad 500075. A unified heteronuclear decoupling strategy for magic-angle-spinning solid-state NMR spectroscopy. United States: N. p., 2015. Web. doi:10.1063/1.4919634.
Equbal, Asif, Bjerring, Morten, Nielsen, Niels Chr., E-mail: madhu@tifr.res.in, E-mail: ncn@inano.au.dk, Madhu, P. K., E-mail: madhu@tifr.res.in, E-mail: ncn@inano.au.dk, & TIFR Centre for Interdisciplinary Sciences, 21 Brundavan Colony, Narsingi, Hyderabad 500075. A unified heteronuclear decoupling strategy for magic-angle-spinning solid-state NMR spectroscopy. United States. doi:10.1063/1.4919634.
Equbal, Asif, Bjerring, Morten, Nielsen, Niels Chr., E-mail: madhu@tifr.res.in, E-mail: ncn@inano.au.dk, Madhu, P. K., E-mail: madhu@tifr.res.in, E-mail: ncn@inano.au.dk, and TIFR Centre for Interdisciplinary Sciences, 21 Brundavan Colony, Narsingi, Hyderabad 500075. Thu . "A unified heteronuclear decoupling strategy for magic-angle-spinning solid-state NMR spectroscopy". United States. doi:10.1063/1.4919634.
@article{osti_22415764,
title = {A unified heteronuclear decoupling strategy for magic-angle-spinning solid-state NMR spectroscopy},
author = {Equbal, Asif and Bjerring, Morten and Nielsen, Niels Chr., E-mail: madhu@tifr.res.in, E-mail: ncn@inano.au.dk and Madhu, P. K., E-mail: madhu@tifr.res.in, E-mail: ncn@inano.au.dk and TIFR Centre for Interdisciplinary Sciences, 21 Brundavan Colony, Narsingi, Hyderabad 500075},
abstractNote = {A unified strategy of two-pulse based heteronuclear decoupling for solid-state magic-angle spinning nuclear magnetic resonance is presented. The analysis presented here shows that different decoupling sequences like two-pulse phase-modulation (TPPM), X-inverse-X (XiX), and finite pulse refocused continuous wave (rCW{sup A}) are basically specific solutions of a more generalized decoupling scheme which incorporates the concept of time-modulation along with phase-modulation. A plethora of other good decoupling conditions apart from the standard, TPPM, XiX, and rCW{sup A} decoupling conditions are available from the unified decoupling approach. The importance of combined time- and phase-modulation in order to achieve the best decoupling conditions is delineated. The consequences of different indirect dipolar interactions arising from cross terms comprising of heteronuclear and homonuclear dipolar coupling terms and also those between heteronuclear dipolar coupling and chemical-shift anisotropy terms are presented in order to unfold the effects of anisotropic interactions under different decoupling conditions. Extensive numerical simulation results are corroborated with experiments on standard amino acids.},
doi = {10.1063/1.4919634},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 18,
volume = 142,
place = {United States},
year = {2015},
month = {5}
}