DFT calculations were performed using the Gaussian16 (Rev. C.01) suite of software. All calculations were performed using the B3LYP functional and the 6-31G(d,p) basis set for non-metal atoms and the SBKJC VDZ ECP basis set for Ir atoms, using the conductorlike polarizable continuum model (CPCM) for acetonitrile solution. Singlet ground state geometry optimizations were carried out using the crystallographic structure of Ir(ppy)2(pic), with trimethylsilyl groups added in Gaussview v6.0, 54 as the starting point. Geometry optimizations of the triplet excited state were performed using the optimized singlet structures as starting points. Vibrational frequency calculations were performed on all optimised structures to ensure that the optimized geometries represented the local minima. Excited state energies were calculated using the TD-DFT formalism. The energy of the singlet state of the optimised triplet structure was calculated and used to estimate the vertical energy gap between these two states and estimate the phosphorescent emission energy of the complexes.