Chem. J. Chinese Universities ›› 2021, Vol. 42 ›› Issue (7): 2245.doi: 10.7503/cjcu20210175
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Received:
2021-03-15
Online:
2021-07-10
Published:
2021-04-29
Contact:
ZHANG Hongxing
E-mail:abbott@jlu.edu.cn;zhanghx@jlu.edu.cn
Supported by:
CLC Number:
TrendMD:
WANG Jian, ZHANG Hongxing. Theoretical Study on the Structural-photophysical Relationships of Tetra-Pt Phosphorescent Emitters[J]. Chem. J. Chinese Universities, 2021, 42(7): 2245.
Species | tetra?Pt?1 | tetra?Pt?2 | tetra?Pt?3 | |||
---|---|---|---|---|---|---|
Pt—O | 0.20634 | 0.20952 | 0.20597 | 0.20615 | 0.20587 | 0.20447 |
Pt—N1 | 0.19904 | 0.19793 | 0.19943 | 0.19802 | 0.19957 | 0.19823 |
Pt—C | 0.18918 | 0.18954 | 0.18925 | 0.18972 | 0.18924 | 0.18954 |
Pt—N2 | 0.20427 | 0.20522 | 0.20379 | 0.20499 | 0.20380 | 0.20522 |
Arylpyridine* | 37.0 | 18.7 | 36.2 | 21.8 | 86.0 | 64.0 |
Table 1 Metal bond length(nm) and dihedral angles(o) between aromatic groups and ligand in ground state and the lowest triplet excited state
Species | tetra?Pt?1 | tetra?Pt?2 | tetra?Pt?3 | |||
---|---|---|---|---|---|---|
Pt—O | 0.20634 | 0.20952 | 0.20597 | 0.20615 | 0.20587 | 0.20447 |
Pt—N1 | 0.19904 | 0.19793 | 0.19943 | 0.19802 | 0.19957 | 0.19823 |
Pt—C | 0.18918 | 0.18954 | 0.18925 | 0.18972 | 0.18924 | 0.18954 |
Pt—N2 | 0.20427 | 0.20522 | 0.20379 | 0.20499 | 0.20380 | 0.20522 |
Arylpyridine* | 37.0 | 18.7 | 36.2 | 21.8 | 86.0 | 64.0 |
Species | Eem/nm | kar | kbnr | kr(expt.) | knr(expt.) | ||
---|---|---|---|---|---|---|---|
ADF | ΔSCF | TD?DFT | |||||
tetra?Pt?1 | 575.65 | 562.79 | 531.65 | 11.01 | 38.76 | 10.4 | 31.3 |
tetra?Pt?2 | 504.41 | 518.99 | 488.45 | 14.78 | 0.24 | 24.3 | 2.7 |
tetra?Pt?3 | 490.84 | 500.46 | 484.62 | 16.85 | 0.47 | 21.8 | 3.8 |
Table 2 Calculated emission values(Eem), radiative and non-radiative decay rate constants from T1 to S0 state(1×104 s-1), together with available experimental values[34,35]
Species | Eem/nm | kar | kbnr | kr(expt.) | knr(expt.) | ||
---|---|---|---|---|---|---|---|
ADF | ΔSCF | TD?DFT | |||||
tetra?Pt?1 | 575.65 | 562.79 | 531.65 | 11.01 | 38.76 | 10.4 | 31.3 |
tetra?Pt?2 | 504.41 | 518.99 | 488.45 | 14.78 | 0.24 | 24.3 | 2.7 |
tetra?Pt?3 | 490.84 | 500.46 | 484.62 | 16.85 | 0.47 | 21.8 | 3.8 |
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