Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones
Abstract
:1. Introduction
2. Results and Discussion
2.1. Selection of the Exchange-Correlation Functional
2.1.1. Simulations of One-Photon Absorption Spectra in Vacuo
2.1.2. Simulations of Two-Photon Absorption Spectra In Vacuo
2.2. Simulations of the One- and Two-Photon Spectra Including Solvation Effects
3. Computational Details
3.1. Simulations of One-Photon Spectra
3.2. Simulations of Two-Photon Spectra
3.3. Solvation Effects
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
Abbreviations
TDDFT | Time-Dependent Density Functional Theory |
1PA | One-Photon Absorption |
2PA | Two-Photon Absorption |
XCF | Exchange-Correlation Functional |
PCM | Polarizable Continuum Model |
RBMD | Rigid-Body Molecular Dynamics |
ResBMD | Restrained-Body Molecular Dynamics |
FBMD | Flexible-Body Molecular Dynamics |
PE | Polarizable Embedding |
RI | Resolution of Identity |
QM | Quantum Mechanics |
MM | Molecular Mechanics |
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Sample Availability: Samples of the compounds are not available from the authors. |
S S | S S | |||||
---|---|---|---|---|---|---|
(eV) | (au) | (au) | (eV) | (au) | (au) | |
C-1 | ||||||
BLYP | 2.68 | 6 | 8 | 3.49 | 108 | 2.7 × 10 |
PBE | 2.64 | 5 | 6 | 3.51 | 107 | 2.6 × 10 |
PBE0 | 3.30 | 9 | 14 | 4.01 | 111 | 2.7 × 10 |
B3LYP | 3.23 | 9 | 17 | 3.90 | 114 | 2.8 × 10 |
CAM-B3LYP | 3.57 | 7 | 11 | 4.28 | 93 | 1.8 × 10 |
BHandHLYP | 3.84 | 11 | 22 | 4.32 | 89 | 1.7 × 10 |
CC2 | 3.43 | 6 | 6 | 4.47 | 137 | 4.0 × 10 |
C-2 | ||||||
BLYP | 2.73 | 10 | 18 | 3.14 | 286 | 16.8 × 10 |
PBE | 2.70 | 9 | 14 | 3.15 | 289 | 17.2 × 10 |
PBE0 | 3.34 | 12 | 27 | 3.72 | 221 | 10.2 × 10 |
B3LYP | 3.27 | 13 | 32 | 3.61 | 230 | 11.0 × 10 |
CAM-B3LYP | 3.60 | 9 | 17 | 4.04 | 171 | 6.1 × 10 |
BHandHLYP | 3.88 | 15 | 48 | 4.10 | 161 | 5.4 × 10 |
CC2 | 3.45 | 9 | 17 | 4.07 | 270 | 15.5 × 10 |
B3LYP | CAM-B3LYP | CC2 | ||||
---|---|---|---|---|---|---|
2342 | 2 | <1 | 252 | 1 | <1 | 356 |
C-1 | C-2 | |||
---|---|---|---|---|
(eV) | (eV) | (eV) | (eV) | |
PE-TDDFT | ||||
RBMD | 4.09 | 0.13 | 3.91 | 0.15 |
FBMD | 4.19 | 0.21 | 4.04 | 0.19 |
ResBMD | 4.17 | 0.18 | 4.02 | 0.21 |
PERI-CC2 | ||||
RBMD | 4.21 | 0.20 | 3.91 | 0.21 |
PE-TDDFT/QM-PCM | ||||
RBMD | 3.94 | 0.30 | 3.72 | 0.23 |
PERI-CC2/QM-PCM | ||||
RBMD | 3.94 | 0.33 | 3.72 | 0.28 |
Experimental Data | ||||
4.02 | 0.34 | 3.60 | 0.26 |
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Bednarska, J.; Zaleśny, R.; Tian, G.; Murugan, N.A.; Ågren, H.; Bartkowiak, W. Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones. Molecules 2017, 22, 1643. https://doi.org/10.3390/molecules22101643
Bednarska J, Zaleśny R, Tian G, Murugan NA, Ågren H, Bartkowiak W. Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones. Molecules. 2017; 22(10):1643. https://doi.org/10.3390/molecules22101643
Chicago/Turabian StyleBednarska, Joanna, Robert Zaleśny, Guangjun Tian, Natarajan Arul Murugan, Hans Ågren, and Wojciech Bartkowiak. 2017. "Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones" Molecules 22, no. 10: 1643. https://doi.org/10.3390/molecules22101643