Fig. 3: Time-dependent DFT calculation results of Cd(BDC)(DMF). | Nature Communications

Fig. 3: Time-dependent DFT calculation results of Cd(BDC)(DMF).

From: Space-confined charge transfer turns on multicolor emission in metal-organic frameworks via pressure treatment

Fig. 3

a The frontier natural transition orbitals and b energy levels of S1, T1, S2, T2 for Cd(BDC)(DMF) before and after pressure treatment of 18.2 GPa. c The spin-orbit coupling degree of ξ(S1-T1), ξ(S1-T2), ξ(S2-T1), and ξ(S2-T2) for Cd(BDC)(DMF) before and after pressure treatment of 18.2 GPa. S1: first singlet, T1: the first triplet, S2: second singlet, T2: second triplet states.

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