Physical Mechanism of Photoinduced Charge Transfer in One- and Two-Photon Absorption in D-D-π-A Systems
Abstract
:1. Introduction
2. Methodology
2.1. Calculation Details
2.2. One-Photon Absorption
2.3. Two-Photon Absorption
3. Results and Discussion
3.1. OPA and TPA Spectra
3.2. Frontier Molecular Orbitals
3.3. One-Photon Absorption
3.4. Transition Dipole Moments
3.5. Two-Photon Absorption
4. Conclusions
Author Contributions
Funding
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Molecule | OPA States | E/ev | λ/nm | f |
---|---|---|---|---|
W1 | S1 | 2.54660 | 486.86 | 1.59124 |
WS5 | S1 | 2.39420 | 517.86 | 2.18762 |
WS6 | S1 | 2.24780 | 551.58 | 1.98662 |
WS7 | S1 | 2.17120 | 571.03 | 2.02813 |
Molecule | x | y | z | Norm |
---|---|---|---|---|
W1 | −5.047 | −0.152 | −0.006 | 5.050 |
WS5 | 6.105 | 0.135 | −0.065 | 6.106 |
WS6 | −6.003 | 0.130 | −0.103 | 6.006 |
WS7 | −6.129 | −0.732 | −0.157 | 6.174 |
Part (D-1) | Part (D-2) | |||||
x | y | z | x | y | z | |
W1 | −0.728 | −0.024 | −0.009 | |||
WS5 | 0.753 | −0.023 | −0.003 | −0.028 | −0.069 | −0.058 |
WS6 | −0.580 | 0.001 | −0.014 | 0.065 | 0.022 | −0.002 |
WS7 | −0.580 | 0.026 | −0.001 | 0.116 | −0.419 | −0.079 |
Part (π) | Part (A) | |||||
x | y | z | x | y | z | |
W1 | −0.277 | −0.037 | −0.000 | −3.377 | −0.228 | −0.017 |
WS5 | 0.707 | −0.000 | −0.007 | 3.700 | 0.193 | 0.001 |
WS6 | −1.010 | 0.021 | 0.042 | −3.560 | 0.118 | −0.130 |
WS7 | −1.167 | 0.080 | −0.024 | −3.629 | 0.160 | −0.033 |
Molecule | TPA States | Process | Integral Value |
---|---|---|---|
W1 | S14 | 25.50–1.91 | |
6.41–2.48 | |||
S16 | 1.52–8.02 | ||
WS5 | S17 | 1.90–10.14 | |
S18 | 6.29–5.47 | ||
WS6 | S4 | 36.07–33.15 | |
5.94–8.79 | |||
S9 | 5.94–8.87 | ||
S12 | 5.94–21.04 | ||
WS7 | S12 | 6.69–2.23 | |
5.23–1.61 |
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Wang, X.; Wang, D.; Li, J.; Zhang, M.; Song, P. Physical Mechanism of Photoinduced Charge Transfer in One- and Two-Photon Absorption in D-D-π-A Systems. Materials 2021, 14, 3925. https://doi.org/10.3390/ma14143925
Wang X, Wang D, Li J, Zhang M, Song P. Physical Mechanism of Photoinduced Charge Transfer in One- and Two-Photon Absorption in D-D-π-A Systems. Materials. 2021; 14(14):3925. https://doi.org/10.3390/ma14143925
Chicago/Turabian StyleWang, Xinyue, Di Wang, Jia Li, Meixia Zhang, and Peng Song. 2021. "Physical Mechanism of Photoinduced Charge Transfer in One- and Two-Photon Absorption in D-D-π-A Systems" Materials 14, no. 14: 3925. https://doi.org/10.3390/ma14143925