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Table S1 The maximum absorption wavelength calculated by different functionals B3LYP, PBE0, BP86, M06, M062X and CAM-B3LYP with the 6-31G(d) basis set compared with experimental value.

Table S2 Computed maximum absorption wavelengths (λmax) of compound 1 in acetonitrile by TD-PBE0/6-31G(d) with different solvent model.

Figure S1 The absorption spectra for NDT(TDPP)2 calculated by five different functionals with its experimental absorption spectra.

Figure S2 The contour of main molecular orbitals for compounds 1 and 3–7 obtained at TD-PCM-PBE0/6-31G(d) level (the orbital plots use a contour of 0.02 a.u.).

Figure S3 The transition density matrix for S8 state of molecule 1, and the numbering of molecule is presented in above (the hydrogen atoms have been omitted).

Figure S4 The transition density matrix for S3 and S7 states of molecule 3, and the numbering of molecule is presented in above (the hydrogen atoms have been omitted).

Figure S5 The transition density matrix for S1 and S7 states of molecule 4, and the numbering of molecule is presented in above (the hydrogen atoms have been omitted).

Figure S6 The transition density matrix for S7 state of molecule 5, and the numbering of molecule is presented in above (the hydrogen atoms have been omitted).

Figure S7 The transition density matrix for S3, S7 and S12 states of molecule 7, and the numbering of molecule is presented in above (the hydrogen atoms have been omitted).

Figure S8 Charge density difference maps and transferred charge ((|e-|)) of S0 [RIGHTWARDS ARROW] Sn for molecules 1, 3–5 and 7. The red indicates a decrease in charge density, and the yellow indicates an increase.

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