Fig. 5: Theoretical studies on aurophilic interaction and T1-S0 SOC enhancement. | Nature Communications

Fig. 5: Theoretical studies on aurophilic interaction and T1-S0 SOC enhancement.

From: Aurophilic interaction-based aggregation of gem-digold(I) aryls towards high spin-orbit coupling and strong phosphorescence

Fig. 5

a Chemical structures of aurophilic interaction-linked dimer model compounds. b Balanced aurophilic interaction distances calculated at PBE0-D3(BJ)/def2-SVP level (data point) and Gibbs free energy calculated at PBE0-D3(BJ)/def2-TZVP//PBE0-D3(BJ)/def2-SVP level (blue bar) along with the variation of Hirshfeld charge. c Energy decomposition analysis on intermolecular aurophilic interaction in five dimer model compounds at PBE0-D3(BJ)/def2-TZVP level. Etot, total interaction energy; Eels, electrostatic interaction component; Ex, exchange energy component; Eorb, orbital interaction component; EDFTc, DFT correlation energy component.; Edc, dispersion correction component.; Erep, Pauli repulsion energy component. d T1-S0 SOC values calculated at DKH2-PBE0/DKH-def2-TZVP (C, H, O, N, P, F), SARC-DKH-TZVP (Au) level (blue bar) and hole-electron participation calculated at PBE0-D3(BJ)/def2-SVP level (data point) of aryl gold(I) compounds. e Diagrams of HOMO and LUMO orbitals for 2b and 2b-dimer calculated at PBE0-D3(BJ)/def2-TZVP level (isovalue:0.03).

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