Double echo symmetry-based REDOR and RESPDOR pulse sequences for proton detected measurements of heteronuclear dipolar coupling constants

Atterberry, Benjamin A.; Carnahan, Scott L.; Chen, Yunhua; Venkatesh, Amrit; Rossini, Aaron J.

doi:10.1016/j.jmr.2022.107147

Title: Double echo symmetry-based REDOR and RESPDOR pulse sequences for proton detected measurements of heteronuclear dipolar coupling constants

Journal Article · Wed Jan 19 00:00:00 EST 2022 · Journal of Magnetic Resonance

DOI:https://doi.org/10.1016/j.jmr.2022.107147· OSTI ID:1846444

Atterberry, Benjamin A. ^[1]; Carnahan, Scott L. ^[1]; Chen, Yunhua ^[1]; Venkatesh, Amrit ^[1];

^[1]

Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

¹H{X} symmetry-based rotational echo double resonance pulse sequences (S-REDOR) and symmetry-based rotational echo saturation pulse double resonance (S-RESPDOR) solid-state NMR experiments have found widespread application for ¹H detected measurements of difference NMR spectra, dipolar coupling constants, and internuclear distances under conditions of fast magic angle spinning (MAS). In these experiments the supercycled $$\text{R4}^2_1 (\text{SR4}^2_1)$$ symmetry-based recoupling pulse sequence is typically applied to the ¹H spins to reintroduce heteronuclear dipolar couplings. However, the timing of $$\text{SR4}^2_1$$ and other symmetry-based pulse sequences must be precisely synchronized with the rotation of the sample, otherwise, the evolution of ¹H CSA and other interactions will not be properly refocused. For this reason, significant distortions are often observed in experimental dipolar dephasing difference curves obtained with S-REDOR or S-RESPDOR pulse sequences. Here we introduce a family of double echo (DE) S-REDOR/S-RESPDOR pulse sequences that function in an analogous manner to the recently introduced $$t_1$$-noise eliminated (TONE) family of dipolar heteronuclear multiple quantum coherence (D-HMQC) pulse sequences. Through numerical simulations and experiments the DE S-REDOR/S-RESPDOR sequences are shown to provide dephasing difference curves similar to those obtained with S-REDOR/S-RESPDOR. However, the DE sequences are more robust to the deviations of the MAS frequency from the ideal value that occurs during typical solid-state NMR experiments. In this work, the DE sequences are shown to provide more reliable ¹H detected dipolar dephasing difference curves for nuclei such as ¹⁵N (with isotopic labelling), ¹⁸³W and ³⁵Cl. The double echo sequences are therefore recommended to be used in place of conventional S-REDOR/S-RESPDOR sequences for measurement of weak dipolar coupling constants and long-range distances.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; Alfred P. Sloan Foundation; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1846444

Alternate ID(s):: OSTI ID: 1843998

Report Number(s):: IS-J-10,705; TRN: US2302542

Journal Information:: Journal of Magnetic Resonance, Vol. 336; ISSN 1090-7807

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Double echo symmetry-based REDOR and RESPDOR pulse sequences for proton detected measurements of heteronuclear dipolar coupling constants

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