Fig. 2: Density-functional theory calculations at the PBE0/6-31 G(d,p) level in the gas phase.
From: A temperature sensor with a wide spectral range based on a dual-emissive TADF dendrimer system
a Frontier molecular orbitals (isovalue: 0.02, ΔE refer to the HOMO-LUMO gap) and (b) vertical excitation energy levels of 2GCzBPPZ and 2GCzBPN. ISC, RISC, ΔEST, f, and ξ refer to intersystem crossing, reverse ISC, energy gap between the lowest energy triplet state (T1) and the lowest energy singlet state (S1), oscillator strength and spin–orbit couplingmatrix elements, respectively. c Natural transition orbitals of S1 and T1 for 2GCzBPPZ and 2GCzBPN calculated at the optimized S0 geometry, where blue and red represent hole and electron, respectively (isovalue: 0.02). d Comparison of optimized structures of 2GCzBPPZ and 2GCzBPN at S0 (blue) and S1 (red) states; tert-butyl groups were removed to simplify the calculations. RMSD refers to root-mean-square displacement value.
