Conformational Control of Donor-Acceptor Molecules using Non-Covalent Interactions

Controlling the architecture of organic molecules is an important aspect in tuning functional properties for components in organic electronics. For purely organic Thermally Activated Delayed Fluorescence (TADF) molecules, design has focused upon orthogonality orientated donor and acceptor units. In these systems, the rotational dynamics around the donor and acceptor bond have been shown to be critical for activating TADF, however too much conformational freedom can increase the non-radiative rate, lead to a large energy dispersion of the emitting states and conformers which do not exhibit TADF. To date, control of the motion around the D-A bond has focused upon steric hindrance. This dataset provides the optimised structure for 8 proposed donor-acceptor molecules, exhibiting a B-N bond between the donor and acceptor. We compare the effect of steric hindrance and non-covalent interactions, achieved using oxygen(sulphur)$\cdots$boron heteroatom interactions, in exerting fine conformational control of the excited state dynamics.