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1 Supplentary Information for Aggregation induced blue-shifted ission molecular picture from QM/MM study Qunyan Wu, a Tian Zhang, a Qian Peng,* b Dong Wang, a and Zhigang Shuai* a a Key Loratory of Organic OptoElectronics and Molecular Engineering, Department of Chistry, Tsinghua University, Beijing , P. R. China. zgshuai@tsinghua.edu.cn b Key Loratory of Organic Solids, Beijing National Loratory for Molecular Science (BNLMS), Institute of Chistry, Chinese Acady of Sciences, Beijing , P. R. China. qpeng@iccas.ac.cn, These authors contributed equally.
2 Contents: Fig. S1-S3 Setup of the QM/MM models for DSA, DCDPP and TPBD Fig. S4 Electron density contours of HOMOs and LUMOs for DSA, DCDPP and TPBD at the PBE0-D3(bj)/6-31G* level Fig. S5 Diagrammatic illustrations of the selected normal modes with large decrease in HR factor from tion to egate for DSA and TPBD Tle S1-S6 Selected main geometrical parameters of DSA, DCDPP and TPBD optimized at the (TD)-PBE0-D3(bj)/6-31G* and (TD)-B3LYP-D3(bj)/6-31G* level Tle S7-S8 Electronic energies and ZPE at crucial points (a, b, c and d) of the adiatic potential energy surfaces for DSA, DCDPP and TPBD at the (TD)-PBE0-D3(bj)/6-31G* and (TD)-B3LYP-D3(bj)/6-31G* level Tle S9-S10 Oscillator strengths and dominant assignments for S 1 of DSA, DCDPP and TPBD at the (TD)-PBE0-D3(bj)/6-31G* and (TD)-B3LYP-D3(bj)/6-31G* level Tle S11-S16 Electronic vertical transition energies, calculated vertical transition energies considering ZPE, reorganization energies, and adiatic excitation energies for DSA, DCDPP and TPBD at the (TD)-PBE0-D3(bj)/6-31G* and (TD)-B3LYP-D3(bj)/6-31G* level Tle S17-S22 Electronic vertical transition energies and reorganization energies for DSA, DCDPP and TPBD predicted by using long-range corrected functional (CAM-B3LYP) and larger basis sets (TZVP and 6-31+G*) Tle S23-S34 The predicted harmonic vibrational frequencies at the minima of S 0 and S 1 for DSA, DCDPP and TPBD at the (TD)-PBE0-D3(bj)/6-31G* level S1
3 Fig. S1 (a) Setup of the QM/MM model for DSA (a cluster of 65 molecules consisting of 52 QM atoms and 3328 MM atoms). (b) and (c) Side views of the residues within 7.50 Å of QM centroid. The nearest intermolecular π-π interaction distance is 5.25 Å. Fig. S2 (a) Setup of the QM/MM model for DCDPP (a cluster of 50 molecules consisting of 32 QM atoms and 1568 MM atoms). (b) and (c) Side views of the residues within 7.50 Å of QM centroid. The nearest intermolecular π-π interaction distance is 7.10 Å. S2
4 Fig. S3 (a) Setup of the QM/MM model for TPBD (a cluster of 65 molecules consisting of 50 QM atoms and 3200 MM atoms). (b) and (c) Side views of the residues within 7.50 Å of QM centroid. The nearest intermolecular π-π interaction distance is 5.79 Å. Fig. S4 Electron density contours of HOMOs and LUMOs for DSA, DCDPP and TPBD in egate (isovalue = 0.02 a.u.) at the PBE0-D3(bj)/6-31G* level. The shapes of the frontier orbitals in egate are almost the same as those in tion. S3
5 (a) 14 cm -1 mode 3 (b) 105 cm -1 mode 9 22 cm -1 mode 2 39 cm -1 mode 4 Fig. S5 Diagrammatic illustrations of the selected normal modes in tion with evidently decreased HR factor from tion to egate for DSA (a) and TPBD (b). S4
6 Tle S1 Selected bond lengths (in Å), bond angles (in deg) and torsion angles (in deg) for DSA in egate and in THF tion. The minimum of the S 0 (S 1 ) was optimized at the (TD)-PBE0-D3(bj)/6-31G* level. DSA in egate DSA in tion Crystal a S 0 S 1 (S 0 -S 1 ) S 0 S 1 (S 0 -S 1 ) C31-C C5-C C28-C C6-C C28-C C2-C C31-C32-C C5-C6-C C32-C28-C C6-C2-C C8-C4-C1-C C36-C27-C30-C C31-C4-C1-C C31-C27-C30-C C27-C31-C32-C C1-C5-C6-C C32-C28-C38-C C6-C2-C12-C C31-C32-C28-C C5-C6-C2-C a Ref. 14 S5
7 Tle S2 Selected bond lengths (in Å), bond angles (in deg) and torsion angles (in deg) for DSA in egate and in THF tion. The minimum of the S 0 (S 1 ) was optimized at the (TD)-B3LYP-D3(bj)/6-31G* level. DSA in egate DSA in tion Crystal a S 0 S 1 (S 0 -S 1 ) S 0 S 1 (S 0 -S 1 ) C31-C C5-C C28-C C6-C C28-C C2-C C31-C32-C C5-C6-C C32-C28-C C6-C2-C C8-C4-C1-C C36-C27-C30-C C31-C4-C1-C C31-C27-C30-C C27-C31-C32-C C1-C5-C6-C C32-C28-C38-C C6-C2-C12-C C31-C32-C28-C C5-C6-C2-C a Ref. 14 S6
8 Tle S3 Selected bond lengths (in Å), bond angles (in deg) and torsion angles (in deg) for DCDPP in egate and in THF tion. The minimum of the S 0 (S 1 ) was optimized at the (TD)-PBE0-D3(bj)/6-31G* level. DCDPP in egate DCDPP in tion Crystal a S 0 S 1 (S 0 -S 1 ) S 0 S 1 (S 0 -S 1 ) C1-C C2-C C2-N N9-C C11-C C1-C2-C C1-C2-C3-C C2-C1-C5-C N10-C1-C2-C N9-C2-C1-C C11-N9-C2-C C12-N10-C1-C C3-C2-C1-C a Ref. 16 Tle S4 Selected bond lengths (in Å), bond angles (in deg) and torsion angles (in deg) for DSA in egate and in THF tion. The minimum of the S 0 (S 1 ) was optimized at the (TD)-B3LYP-D3(bj)/6-31G* level. DCDPP in egate DCDPP in tion Crystal a S 0 S 1 (S 0 -S 1 ) S 0 S 1 (S 0 -S 1 ) C1-C C2-C C2-N N9-C C11-C C1-C2-C C1-C2-C3-C C2-C1-C5-C N10-C1-C2-C N9-C2-C1-C C11-N9-C2-C C12-N10-C1-C C3-C2-C1-C a Ref. 16 S7
9 Tle S5 Selected bond lengths (in Å) and torsion angles (in deg) for TPBD in egate and in acetone tion. The minimum of the S 0 (S 1 ) was optimized at the (TD)-PBE0-D3(bj)/6-31G* level. TPBD in egate TPBD in tion Crystal a S 0 S 1 (S 0 -S 1 ) S 0 S 1 (S 0 -S 1 ) C1-C C4-C C4-C C1-C C5-C C2-C C4-C C1-C2-C4-C C1-C2-C7-C C5-C4-C18-C C4-C5-C40-C C2-C1-C29-C a Ref. 30 Tle S6 Selected bond lengths (in Å) and torsion angles (in deg) for TPBD in egate and in acetone tion. The minimum of the S 0 (S 1 ) was optimized at the (TD)-B3LYP-D3(bj)/6-31G* level. TPBD in egate TPBD in tion Crystal a S 0 S 1 (S 0 -S 1 ) S 0 S 1 (S 0 -S 1 ) C1-C C4-C C4-C C1-C C5-C C2-C C4-C C1-C2-C4-C C1-C2-C7-C C5-C4-C18-C C4-C5-C40-C C2-C1-C29-C a Ref. 30 S8
10 Tle S7 Electronic energies (E) and ZPE (V) at crucial points (a, b, c and d) of the adiatic potential energy surfaces (PES) for DSA, DCDPP and TPBD in egate (E, V ) and in tion (E, V ) at the (TD)-PBE0-D3(bj)/6-31G* level. molecule E /a.u. E /a.u. V /a.u. V /a.u. a DSA b c d a DCDPP b c d a TPBD b c d Tle S8 Electronic energies (E) and ZPE (V) at crucial points (a, b, c and d) of the adiatic PES for DSA, DCDPP and TPBD in egate (E, V ) and in tion (E, V ) at the (TD)-B3LYP-D3(bj)/6-31G* level. molecule E /a.u. E /a.u. V /a.u. V /a.u. a DSA b c d a DCDPP b c d a TPBD b c d S9
11 Tle S9 Oscillator strengths and dominant assignments for S 1 of DSA, DCDPP and TPBD in egate and in tion at the TD-PBE0-D3(bj)/6-31G* level. f ( ) denotes the sorption oscillator strength, and f is the ission oscillator ( ) strength. H (L) denotes HOMO (LUMO), the contributions respect to egate and tion are in the parentheses, respectively. Absorption Emission S 1 state f f Assignment f f Assignment DSA H L(98.1%, 99.3%) H L(98.7%, 98.4%) DCDPP H L(92.2%, 97.5%) H L(98.0%, 98.2%) TPBD H L(98.0%, 99.1%) H L(98.3%, 98.0%) Tle S10 Oscillator strengths and dominant assignments for S 1 of DSA, DCDPP and TPBD in egate and in tion at the TD-B3LYP-D3(bj)/6-31G* level. f denotes to the sorption oscillator strength, and ( ) oscillator strength. H (L) denotes HOMO (LUMO). f is the ission ( ) Absorption Emission S 1 state f f Assignment f f Assignment DSA H L(97.7%, 99.3%) H L(98.7%, 98.3%) DCDPP H L(91.3%, 96.5%) H L(97.4%, 97.7%) TPBD H L(97.6%, 98.9%) H L(98.0%, 97.8%) S10
12 Tle S11 Calculated electronic vertical transition energies considering ZPE correction for DSA, DCDPP and TPBD in egate and in tion at the TD-PBE0-D3(bj)/6-31G* level. The availle experimental values are presented in the parentheses. E Absorption Emission E E E E E DSA 2.82 (2.99) 2.75 (3.05) 0.07 (-0.06) 2.18 (2.39) 2.01 (2.03) 0.17 (0.36) DCDPP 3.36 (3.65) 3.24 (3.65) 0.12 (0.00) 2.53 (3.00) 2.19 (2.93) 0.34 (0.07) TPBD 3.72 (3.60) 3.55 (3.71) 0.17 (-0.11) 2.98 (3.18) 2.51 (3.04) 0.47 (0.14) Tle S12 Reorganization energies for DSA, DCDPP and TPBD in egate and in tion at the (TD)-PBE0-D3(bj)/6-31G* level. λ gs Aggregate Solution Difference λ es λ λ gs λ es λ λ - DSA DCDPP TPBD Tle S13 The electronic vertical transition energies corresponding to sorption and ission peaks for DSA, DCDPP and TPBD in egate and in tion at the level of TD-B3LYP-D3(bj)/6-31G*. The availle experimental values are presented in the parentheses. E Absorption Emission E E E E E DSA 2.86 (2.99) 2.69 (3.05) 0.17 (-0.06) 2.26 (2.39) 2.00 (2.03) 0.26 (0.36) DCDPP 3.31 (3.65) 3.17 (3.65) 0.14 (0.00) 2.63 (3.00) 2.31 (2.93) 0.32 (0.07) TPBD 3.72(3.60) 3.52 (3.71) 0.20 (-0.11) 3.03 (3.18) 2.53 (3.04) 0.50 (0.14) S11
13 Tle S14 Calculated electronic vertical transition energies considering ZPE correction for DSA, DCDPP and TPBD in egate and in tion, respectively at the level of TD-B3LYP-D3(bj)/6-31G*. The availle experimental values are presented in the parentheses. E Absorption Emission E E E E E DSA 2.73 (2.99) 2.66 (3.05) 0.07 (-0.06) 2.13 (2.39) 1.97 (2.03) 0.16 (0.36) DCDPP 3.19 (3.65) 3.06 (3.65) 0.13 (0.00) 2.51 (3.00) 2.20 (2.93) 0.31 (0.07) TPBD 3.61 (3.60) 3.45 (3.71) 0.16 (-0.11) 2.92 (3.18) 2.46 (3.04) 0.46 (0.14) Tle S15 Reorganization energies for DSA, DCDPP and TPBD in egate and in tion at the (TD)-B3LYP-D3(bj)/6-31G* level. Aggregate Solution Difference λ gs λ es λ λ gs λ es λ λ - DSA DCDPP TPBD Tle S16 Adiatic excitation energies for DSA, DCDPP and TPBD at the (TD)-PBE0-D3(bj)/6-31G* and (TD)-B3LYP-D3(bj)/6-31G* level. E ( ) ad corresponds to the electronic energy in egate and tion, and related to the values taking ZPE into account. E is ( ) adzpe Functional Aggregate Solution Ead EadZPE Ead EadZPE PBE0-D3(bj) DSA B3LYP-D3(bj) PBE0-D3(bj) DCDPP B3LYP-D3(bj) PBE0-D3(bj) TPBD B3LYP-D3(bj) S12
14 Tle S17 The electronic vertical transition energies corresponding to sorption and ission peaks for DSA, DCDPP and TPBD in egate and in tion at the level of TD-CAM-B3lYP-D3(bj)/6-31G*//(TD)-PBE0-D3(bj)/6-31G*. The availle experimental values are presented in the parentheses. E Absorption Emission E E E E E DSA 3.25 (2.99) 3.07 (3.05) 0.18 (-0.06) 2.52 (2.39) 2.18 (2.03) 0.34 (0.36) DCDPP 4.03 (3.65) 3.88 (3.65) 0.15 (0.00) 3.14 (3.00) 2.71 (2.93) 0.43 (0.07) TPBD 4.12 (3.60) 3.90 (3.71) 0.22 (-0.11) 3.25 (3.18) 2.74 (3.04) 0.51 (0.14) Tle S18 Reorganization energies for DSA, DCDPP and TPBD in egate and in tion at the (TD)-CAM-B3lYP-D3(bj)/6-31G*//(TD)-PBE0-D3(bj)/6-31G* level. λ gs Aggregate Solution Difference λ es λ λ gs λ es λ λ - DSA DCDPP TPBD Tle S19 The electronic vertical transition energies corresponding to sorption and ission peaks for DSA, DCDPP and TPBD in egate and in tion at the level of TD-PBE0-D3(bj)/TZVP//(TD)-PBE0-D3(bj)/6-31G*. The availle experimental values are presented in the parentheses. E Absorption Emission E E E E E DSA 2.90 (2.99) 2.74 (3.05) 0.16 (-0.06) 2.27 (2.39) 2.00 (2.03) 0.27 (0.36) DCDPP 3.46 (3.65) 3.31 (3.65) 0.15 (0.00) 2.64 (3.00) 2.27 (2.93) 0.37 (0.07) TPBD 3.75 (3.60) 3.54 (3.71) 0.21 (-0.11) 3.02 (3.18) 2.49 (3.04) 0.53 (0.14) Tle S20 The electronic vertical transition energies corresponding to sorption and ission peaks for DSA, DCDPP and TPBD in egate and in tion at the level of TD-PBE0-D3(bj)/6-31+G*//(TD)-PBE0-D3(bj)/6-31G*. The availle experimental values are presented in the parentheses. S13
15 E Absorption Emission E E E E E DSA 2.91 (2.99) 2.74 (3.05) 0.17 (-0.06) 2.28 (2.39) 2.00 (2.03) 0.28 (0.36) DCDPP 3.45 (3.65) 3.29 (3.65) 0.16 (0.00) 2.63 (3.00) 2.26 (2.93) 0.37 (0.07) TPBD 3.75 (3.60) 3.54 (3.71) 0.21 (-0.11) 3.02 (3.18) 2.49 (3.04) 0.53 (0.14) Tle S21. Reorganization energies for DSA, DCDPP and TPBD in egate and in tion at the (TD)-PBE0-D3(bj)/TZVP//(TD)-PBE0-D3(bj)/6-31G* level. Aggregate Solution Difference λ gs λ es λ λ gs λ es λ λ - DSA DCDPP TPBD Tle S22. Reorganization energies for DSA, DCDPP and TPBD in egate and in tion at the (TD)-PBE0-D3(bj)/6-31+G*//(TD)-PBE0-D3(bj)/6-31G* level. λ gs Aggregate Solution Difference λ es λ λ gs λ es λ λ - DSA DCDPP TPBD Tle S23. The predicted harmonic vibrational frequencies at the minimum of S 0 for DSA in THF tion at the PBE0-D3(bj)/6-31G* level S14
16 Tle S24. The predicted harmonic vibrational frequencies at the minimum of S 1 for DSA in THF tion at the TD-PBE0-D3(bj)/6-31G* level Tle S25. The predicted harmonic vibrational frequencies at the minimum of S 0 for DCDPP in THF tion at the PBE0-D3(bj)/6-31G* level S15
17 Tle S26. The predicted harmonic vibrational frequencies at the minimum of S 1 for DCDPP in THF tion at the TD-PBE0-D3(bj)/6-31G* level Tle S27. The predicted harmonic vibrational frequencies at the minimum of S 0 for TPBD in acetone tion at the PBE0-D3(bj)/6-31G* level Tle S28. The predicted harmonic vibrational frequencies at the minimum of S 1 for TPBD in acetone tion at the TD-PBE0-D3(bj)/6-31G* level. S16
18 Tle S29. The predicted harmonic vibrational frequencies at the minimum of S 0 for DSA in egate at the PBE0-D3(bj)/6-31G* level Tle S30. The predicted harmonic vibrational frequencies at the minimum of S 1 for S17
19 DSA in egate at the TD-PBE0-D3(bj)/6-31G* level Tle S31. The predicted harmonic vibrational frequencies at the minimum of S 0 for DCDPP in egate at the PBE0-D3(bj)/6-31G* level Tle S32. The predicted harmonic vibrational frequencies at the minimum of S 1 for DCDPP in egate at the TD-PBE0-D3(bj)/6-31G* level S18
20 Tle S33. The predicted harmonic vibrational frequencies at the minimum of S 0 for TPBD in egate at the PBE0-D3(bj)/6-31G* level Tle S34. The predicted harmonic vibrational frequencies at the minimum of S 1 for TPBD in egate at the TD-PBE0-D3(bj)/6-31G* level S19
21 S20
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