AIE/ACQ Effects in Two DR/NIR Emitters: A Structural and DFT Comparative Analysis
Abstract
:1. Introduction
2. Results and Discussion
2.1. Photophysical Properties of the Fluorophores
2.2. X-ray Crystallography
2.3. Computational Studies
3. Materials and Methods
3.1. PLQY Measurements
3.2. X-ray Crystallography
3.3. Computational Studies
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Conflicts of Interest
References
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Sample Availability: Samples of the compounds C1 and C2 are available from the authors. |
Compound | λabs-sol (nm) a | λem-sol (nm) b | PLQY% c |
---|---|---|---|
C1 | 352; 437 i 357; 439 ii 361; 448 iii | 521 i 618; 708 ii 633; 712 iii | 33 i 15 ii ≤10 iii |
C2 | 354; 444 i 353; 440 ii 358; 446 iii | 550 i 565 ii 578 iii | 19 i 15 ii ≤10 iii |
Compound% a | λabs-film (nm) b | λem-film (nm) c | PLQY% d | Stokes shift (nm) e | |
---|---|---|---|---|---|
C1 | 97% | 353; 400; 505 | 652; 702 | 11 ± 0.1 | 252 |
50% | 350; 455; 500 | 651; 711 | 18 ± 0.1 | 196 | |
10% | 350; 456; 559 | 507; 618 | 12 ± 0.5 | 162 | |
C2 | 97% | 352; 407; 567 | 621 | 66 ± 3 | 214 |
50% | 372; 475 | 616 | 75 ± 4 | 141 | |
10% | 372; 494 | 611 | 67 ± 2 | 117 |
Hole Reorganization Energy (eV) | Electron Reorganization Energy (eV) | λabs Solution (nm) | λem Solution (nm) | Hole Extraction Potential (eV) | Electron Extraction Potential (eV) | Scaled HOMO (eV) | Scaled LUMO (eV) | |
---|---|---|---|---|---|---|---|---|
C1 | 0.257 | 0.306 | 449 | 485 | 6.404 | 1.799 | −5.877 | −3.472 |
C2 | 0.248 | 0.335 | 477 | 522 | 6.861 | 2.435 | −6.169 | −3.980 |
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Caruso, U.; Panunzi, B.; Diana, R.; Concilio, S.; Sessa, L.; Shikler, R.; Nabha, S.; Tuzi, A.; Piotto, S. AIE/ACQ Effects in Two DR/NIR Emitters: A Structural and DFT Comparative Analysis. Molecules 2018, 23, 1947. https://doi.org/10.3390/molecules23081947
Caruso U, Panunzi B, Diana R, Concilio S, Sessa L, Shikler R, Nabha S, Tuzi A, Piotto S. AIE/ACQ Effects in Two DR/NIR Emitters: A Structural and DFT Comparative Analysis. Molecules. 2018; 23(8):1947. https://doi.org/10.3390/molecules23081947
Chicago/Turabian StyleCaruso, Ugo, Barbara Panunzi, Rosita Diana, Simona Concilio, Lucia Sessa, Rafi Shikler, Shiran Nabha, Angela Tuzi, and Stefano Piotto. 2018. "AIE/ACQ Effects in Two DR/NIR Emitters: A Structural and DFT Comparative Analysis" Molecules 23, no. 8: 1947. https://doi.org/10.3390/molecules23081947