Far-Red to Near Infrared Emissive Aqueous Nanoparticles Based on a New Organic Material with Three BODIPY Dyes at the Periphery of the Core: A Combined Experimental and Theoretical Study
Abstract
:1. Introduction
2. Experimental Section
2.1. Materials
2.2. Instrumentation
2.3. Dynamic Light Scattering (DLS)
2.4. Absorption and Photoluminescence
- ΦX, is the photoluminescence quantum yield of the unknown sample,
- F, is the area of the integration of the emission intensities,
- n, is the refractive index of the sample and the reference,
- A, is the solution optical density at the excitation wavelength.
2.5. Theoretical Calculations
3. Results and Discussion
3.1. Synthesis and Properties Characterization
3.2. Theoretical Calculations
3.3. Preparation of Nanoparticles
4. Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Molecule 1 | EHOMO | ELUMO | |EHOMO − ELUMO| |
---|---|---|---|
CAM-B3LYP/6-31G** | −0.256 | −0.079 | 0.177 |
CAM-B3LYP/6-311G** | −0.263 | −0.088 | 0.175 |
PBE1PBE/6-31G** | −0.223 | −0.113 | 0.11 |
HSEH1PBE/6-311G** | −0.215 | −0.132 | 0.083 |
B3PW91/6-311G** | −0.223 | −0.125 | 0.098 |
BLYP/6-31G** | −0.180 | −0.120 | 0.06 |
B3LYP/6-31G** | −0.220 | −0.116 | 0.104 |
MP2/6-311G** | −0.281 | −0.010 | 0.271 |
Exp.2 | −0.225 | −0.144 | 0.081 |
Molecule | μ | α | β | γ (×106) | Eexc/λ | Etot |
---|---|---|---|---|---|---|
3BDP3Ta | ||||||
G.P 1 | 1.1603 | 962.53 | 16,053 | 2.713 | −5350.7473 9 | |
Sol. 2 | 1.4783 | 1193.43 | 28,903 | 5.253 | 2.78/445.5 3 | |
1.4734 | 1253.94 | 31,534 | 5.774 | |||
(0.114) 4,7 | (1524.4) 4,7 | (17,300) 4,7 | (10.7) 4,7 | 2.18/569.4 5 | ||
1.4675 | 1371.15 | 72,505 | 19.25 | 2.23/556.8 6 | ||
(0.108) 5,7 | (1699.6) 5,7 | (41,700) 5,7 | (34.9) 5,7 | 2.10/590.0 5,11 | ||
(0.117) 7,8 | (1506.9) 7,8 | (15,400) 7,8 | (8.5) 7,8 | |||
Exp. 10 | 1.633 4,11 | 1390.7 4,11 | 3685 4,11 | 520 | ||
3BDP3Tb | ||||||
G.P 1 | −5350.7514 9 | |||||
Sol 2,3 | 0.095 | 1201.5 | 400 | 5.88 | 2.78/446.0 3 | |
0.114 3,11 | 1326.2 4,11 | 577 4,11 | 2.15/576.0 5 | |||
2.08/597.0 5,11 | ||||||
Exp. 10 | 520 |
Molecule 1/A | μ 2 | α 2 | β 2 | γ (×106) 2 | EHOMO3 | ELUMO3 | |EHOMO − ELUMO| 3 | Eexc/λ 3 |
---|---|---|---|---|---|---|---|---|
Bodipy | 1.474 | 1193 | 2890 | 5.25 | −0.215 | −0.132 | 0.083 | 2.18/569.4 |
NO2 | 1.561 | 656 | 1625 | 2.54 | −0.225 | −0.127 | 0.098 | 2.62/473 |
CN | 1.629 | 632 | 636 | 1.57 | −0.219 | −0.104 | 0.115 | 3.09/400.5 |
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Squeo, B.M.; Avramopoulos, A.; Nega, A.D.; Pavlou, A.; Siskos, M.G.; Koralli, P.; Schiza, A.; Dimitrakopoulou-Strauss, A.; Gregoriou, V.G.; Chochos, C.L. Far-Red to Near Infrared Emissive Aqueous Nanoparticles Based on a New Organic Material with Three BODIPY Dyes at the Periphery of the Core: A Combined Experimental and Theoretical Study. Electron. Mater. 2021, 2, 24-38. https://doi.org/10.3390/electronicmat2010003
Squeo BM, Avramopoulos A, Nega AD, Pavlou A, Siskos MG, Koralli P, Schiza A, Dimitrakopoulou-Strauss A, Gregoriou VG, Chochos CL. Far-Red to Near Infrared Emissive Aqueous Nanoparticles Based on a New Organic Material with Three BODIPY Dyes at the Periphery of the Core: A Combined Experimental and Theoretical Study. Electronic Materials. 2021; 2(1):24-38. https://doi.org/10.3390/electronicmat2010003
Chicago/Turabian StyleSqueo, Benedetta M., Aggelos Avramopoulos, Alkmini D. Nega, Aristea Pavlou, Michael G. Siskos, Panagiota Koralli, Andriana Schiza, Antonia Dimitrakopoulou-Strauss, Vasilis G. Gregoriou, and Christos L. Chochos. 2021. "Far-Red to Near Infrared Emissive Aqueous Nanoparticles Based on a New Organic Material with Three BODIPY Dyes at the Periphery of the Core: A Combined Experimental and Theoretical Study" Electronic Materials 2, no. 1: 24-38. https://doi.org/10.3390/electronicmat2010003