Spectral Features of Canthaxanthin in HCP2. A QM/MM Approach
Abstract
:1. Introduction
2. Results and Discussion
2.1. QM/MM Calculations of HCP2 Models from the Crystal Structure
2.2. Distortions, Environmental Influence, and Excitonic Coupling
2.3. Molecular Dynamics of HCP2 Monomers
3. Materials and Methods
3.1. Model Preparation
3.2. Structure Optimizations and QM/MM Calculations
3.3. Electronic Coupling Calculations
3.4. Molecular Dynamics Simulations
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Sample Availability
References
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Model | QM/MM λmax (nm) | β1 Dihedrals | β2 Dihedrals | Experimental λmax (nm) |
---|---|---|---|---|
Dimer | 515 | 548 [9] | ||
Monomer Ligand A | 478 | 74.0° | 179.3° | 530 [9] |
Monomer Ligand B | 492 | 37.2° | 178.3° | |
Shift (Dimer–Monomer) | 23 * | 18 | ||
CAN (in n-hexane) | 465 | 40.7° | 143.3° | 465 [13] |
CAN (in water) | 470 | 41.4° | 140.3° | N/A |
Model | Site Energy λmax nm (eV) | EET Coupling (eV) | Eigenvalues (nm) | QM/MM λmax (nm) | Exp. λmax (nm) |
---|---|---|---|---|---|
Monomer A | 486 (2.551) | 0.061 | 481 | 484 | 548 |
Monomer B | 511 (2.427) | 514 | 515 |
Model | λmax (nm) | Confidence Interval (95%) | SD | Experimental λmax (nm) | |
---|---|---|---|---|---|
Monomer Lig. A | 481.9 | 478.3 | 485.5 | 12.7 | 530 |
Monomer Lig. B | 477.0 | 472.4 | 481.5 | 16.1 |
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Clark, K.; Pigni, N.B.; Wijesiri, K.; Gascón, J.A. Spectral Features of Canthaxanthin in HCP2. A QM/MM Approach. Molecules 2021, 26, 2441. https://doi.org/10.3390/molecules26092441
Clark K, Pigni NB, Wijesiri K, Gascón JA. Spectral Features of Canthaxanthin in HCP2. A QM/MM Approach. Molecules. 2021; 26(9):2441. https://doi.org/10.3390/molecules26092441
Chicago/Turabian StyleClark, Kevin, Natalia B. Pigni, Kithmini Wijesiri, and José A. Gascón. 2021. "Spectral Features of Canthaxanthin in HCP2. A QM/MM Approach" Molecules 26, no. 9: 2441. https://doi.org/10.3390/molecules26092441