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Self-assembled trityl radical capsules – implications for dynamic nuclear polarization.


Self-assembled trityl radical capsules – implications for dynamic nuclear polarization.

I. Marin-Montesinos, J. C. Paniagua, M. Vilaseca, A. Urtizberea, F. Luis, M. Feliz, F. Lin, S. Van Doorslaerg and M. Pons

Phys. Chem. Chem. Phys., 17 (2015) 5785.

Radical supramolecular capsules based on water soluble trityl.

OX63 is a stable and water-soluble organic radical widely used in dynamic nuclear polarization (DNP). DFT calculations have shown that the molecule has a very stable dome- shaped conformation, and that two of these domes can be can be coupled together via three hydrogen bonds to form a sort of capsule, that can accommodate molecules as large as tetramethylammonium. This facts have a large impact on the behavior of OX63 in DNP, and allowed to explain several experimentally observed peculiarities.