In Silico Design of Methyl-Driven Overhauser Dynamic Nuclear Polarization Agents
Overhauser effect (OE) dynamic nuclear polarization (DNP) has drawn attention owing to its enhanced performance at ultrahigh magnetic fields. The lack of design principles has, nevertheless, limited the development of OE polarizing agents when compared to those used for cross-effect DNP. Here, we measured the 19 F OE DNP performance of a series of CF 3 -functionalized Blatter-type radicals. Using density functional theory calculations, we accurately predict the methyl-driven OE performance, paving the way for computer-aided design of optimized OE DNP polarizing agents.