Critical Assessment of Configurational Disorder Effects on Singlet–Triplet Gaps in a Metal–Organic Framework via QM/MM Calculations
The singlet-triplet energy gap $(\Delta E_{\mathrm{ST}})$ is a key determinant of thermally activated delayed fluorescence (TADF) in organic and hybrid materials. Using hybrid quantum mechanics/molecular mechanics (QM/MM) calculations, we critically assess how configurational disorder of nitrogen atoms in a donor-accep...