¹³C pNMR shifts of MOFs based on Cu(ii)-paddlewheel dimers – DFT predictions for spin–1/2 defects

Abstract

Spin density of a mixed-valence Cu(ii)Cu(i) paddlewheel dimer (spin-delocalised and -localised structures), a potential candidate for spin–1/2 defects in metal–organic frameworks based on this motif.