De novo prediction of cross-effect efficiency for magic angle spinning dynamic nuclear polarization.

ABSTRACT: Magic angle spinning dynamic nuclear polarization (MAS-DNP) has become a key approach to boost the intrinsic low sensitivity of NMR in solids. This method relies on the use of both stable radicals as polarizing agents (PAs) and suitable high frequency microwave irradiation to hyperpolarize nuclei of interest. Relating PA chemical structure to DNP efficiency has been, and is still, a long-standing problem. The complexity of the polarization transfer mechanism has so far limited the impact of analytical derivation. However, recent numerical approaches have profoundly improved the basic understanding of the phenomenon and have now evolved to a point where they can be used to help design new PAs. In this work, the potential of advanced MAS-DNP simulations combined with DFT calculations and hig

SUBMITTER: Mentink-Vigier F 

PROVIDER: S-EPMC6363113 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature