Application of Inverse Design Approaches to the Discovery of Nonlinear Optical Switches
Abstract
:1. Introduction
2. Methodology
2.1. Inverse Design Algorithm-Best-First Search
2.2. Figure of Merit for the Design of NLO Switches
3. Results and Discussion
3.1. Functionalized [26]- and [30]-Hexaphyrin-Based Switches: What Sets Them Apart?
3.1.1. Applying the BFS algorithm on the 26R → 28R and 30R → 28R
3.1.2. Steepest Ascent of the BFS Optima
3.1.3. Dataset Comparison: 26R → 28R versus 30R → 28R
3.2. Towards Optimal Hexaphyrin Based Three-State Molecular Switches
3.2.1. Finding the Best Three-State Hexaphyrin Switch with the BFS Algorithm
3.2.2. Steepest Ascent of the Best 26R → 28R → 30R Molecular Switch
3.2.3. Chemical Space Visualization
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Step | X | Y | R | R | R | Contrast (a.u.) | %B | %(B-P) | %(CB) |
---|---|---|---|---|---|---|---|---|---|
Parent | NH | NH | H | H | H | 2.09 × 10 | 3 | 0 | - |
1 | NH | NH | NH | H | H | 1.32 × 10 | 22 | 19 | 100 |
NH | NH | H | CN | H | 5.73 × 10 | 10 | 6 | 33 | |
NH | NH | H | H | NH | 1.09 × 10 | 18 | 15 | 80 | |
2 | NH | NH | NH | CN | H | 2.53 × 10 | 42 | 40 | 89 |
NH | NH | NH | H | NH | 2.83 × 10 | 47 | 45 | 100 | |
3 | NH | NH | NH | CN | NH | 5.99 × 10 | 100 | 100 | 100 |
Step | X | Y | R | R | R | contrast (a.u.) | Contrast (a.u.) | Function (a.u.) | %B | %(B-P) | %(CB) |
---|---|---|---|---|---|---|---|---|---|---|---|
Parent | NH | NH | H | H | H | 2.09 × 10 | 2.18 × 10 | 2.04 × 10 | 14 | 0 | - |
1 | NH | S | H | H | H | 1.36 × 10 | 2.01 × 10 | 1.15 × 10 | 8 | −7 | −74 |
NH | NH | NO | H | H | 9.52 × 10 | 3.47 × 10 | 3.00 × 10 | 2 | −13 | −144 | |
NH | NH | H | CN | H | 5.73 × 10 | 3.88 × 10 | 3.25 × 10 | 22 | 9 | 100 | |
NH | NH | H | H | NH | 1.94 × 10 | 3.49 × 10 | 2.30 × 10 | 15 | 2 | 22 | |
2 | NH | S | H | CN | H | 3.87 × 10 | 1.35 × 10 | 3.75 × 10 | 25 | 13 | 75 |
NH | NH | NO | CN | H | 1.35 × 10 | 4.31 × 10 | 1.57 × 10 | 10 | −4 | −21 | |
NH | NH | H | CN | NH | 2.47 × 10 | 6.76 × 10 | 4.31 × 10 | 29 | 17 | 100 | |
3 | NH | S | H | CN | NH | 2.04 × 10 | 6.94 × 10 | 4.65 × 10 | 31 | 20 | 100 |
NH | NH | NO | CN | NH | 1.68 × 10 | 3.77 × 10 | 4.17 × 10 | 28 | 16 | 82 | |
4 | NH | S | NO | CN | NH | 2.09 × 10 | 1.67 × 10 | 1.50 × 10 | 100 | 100 | 100 |
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Desmedt, E.; Serrano Gimenez, L.; De Vleeschouwer, F.; Alonso, M. Application of Inverse Design Approaches to the Discovery of Nonlinear Optical Switches. Molecules 2023, 28, 7371. https://doi.org/10.3390/molecules28217371
Desmedt E, Serrano Gimenez L, De Vleeschouwer F, Alonso M. Application of Inverse Design Approaches to the Discovery of Nonlinear Optical Switches. Molecules. 2023; 28(21):7371. https://doi.org/10.3390/molecules28217371
Chicago/Turabian StyleDesmedt, Eline, Léa Serrano Gimenez, Freija De Vleeschouwer, and Mercedes Alonso. 2023. "Application of Inverse Design Approaches to the Discovery of Nonlinear Optical Switches" Molecules 28, no. 21: 7371. https://doi.org/10.3390/molecules28217371