Symmetry-based singlet–triplet excitation in solution nuclear magnetic resonance

Author:

Sabba Mohamed1ORCID,Wili Nino2ORCID,Bengs Christian1ORCID,Whipham James W.1ORCID,Brown Lynda J.1ORCID,Levitt Malcolm H.1ORCID

Affiliation:

1. School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom

2. Interdisciplinary Nanoscience Center (iNANO) and Department of Chemistry, Aarhus University, Gustav Wieds Vej 14, DK-8000 Aarhus C, Denmark

Abstract

Coupled pairs of spin-1/2 nuclei support one singlet state and three triplet states. In many circumstances, the nuclear singlet order, defined as the difference between the singlet population and the mean of the triplet populations, is a long-lived state that persists for a relatively long time in solution. Various methods have been proposed for generating singlet order, starting from nuclear magnetization. This requires the stimulation of singlet-to-triplet transitions by modulated radiofrequency fields. We show that a recently described pulse sequence, known as PulsePol [Schwartz et al., Sci. Adv., 4, eaat8978 (2018)], is an efficient technique for converting magnetization into long-lived singlet order. We show that the operation of this pulse sequence may be understood by adapting the theory of symmetry-based recoupling sequences in magic-angle-spinning solid-state nuclear magnetic resonance (NMR). The concept of riffling allows PulsePol to be interpreted by using the theory of symmetry-based pulse sequences and explains its robustness. This theory is used to derive a range of new pulse sequences for performing singlet–triplet excitation and conversion in solution NMR. Schemes for further enhancing the robustness of the transformations are demonstrated.

Funder

HORIZON EUROPE European Research Council

Engineering and Physical Sciences Research Council

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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