Fig. 5: Proposed mechanism of multiple emissions of designed clusteroluminogens. | Nature Communications

Fig. 5: Proposed mechanism of multiple emissions of designed clusteroluminogens.

From: Secondary through-space interactions facilitated single-molecule white-light emission from clusteroluminogens

Fig. 5: Proposed mechanism of multiple emissions of designed clusteroluminogens.

a Hole-electron analysis of TPMI-Br based on the corresponding optimized geometries calculated at B3LYP-D3/Def2-SVP level. Eem (exp.) experimental energy gap, Eem (cal.) calculated energy gap. Plots of (b) N1−N2 distance and (c) dihedral angle of ∠N1-C1-C2-N2 versus optimization steps from the ground state to the excited TSCT state. Inset: structure of the designed clusteroluminogens with highlighted atoms. d Energy gap between singlet and triplet states (ΔES1-T1) and spin-orbital coupling (SOC) constants (ξ) of TPMI-Br. e Overlaps of the optimized ground-state (blue color) and singlet TSCT (red color) geometries of TPMI-Br in the solution and crystalline phases, respectively. The root-mean-square deviation (RMSD) of atomic positions was calculated to evaluate the strength of intramolecular motions in two different phases. f Potential energy surface and electronic behaviors of the designed clusteroluminogens to realize multiple emissions. Ex. excitation, TSC through-space conjugation, TSCT through-space charge transfer, RTP room-temperature phosphorescence, ISC intersystem crossing.

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