Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds
Abstract
:1. Introduction
2. Results and Discussion
2.1. Modeling and Designing of Compounds
2.2. Frontier Molecular Orbital (FMO) Analysis
2.3. Global Reactivity Parameters (GRPs)
2.4. Natural Bond Orbital (NBO) Analysis
2.5. Nonlinear Optical (NLO) Properties
2.6. UV–Vis Spectra Analysis
3. Computational Procedure
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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Compounds | E(HOMO) | E(LUMO) | Bandgap (ELUMO–EHOMO) |
---|---|---|---|
Q3 | -5.593 | −1.816 | 3.777 |
Q3D1 | −5.828 | −2.781 | 3.047 |
Q3D2 | −5.598 | −3.441 | 2.157 |
Q3D3 | −5.535 | −3.222 | 2.313 |
Q4 | −5.546 | −1.768 | 3.778 |
Q4D1 | −5.522 | −2.928 | 2.594 |
Q4D2 | −5.618 | −3.126 | 2.492 |
Q5 | −5.540 | −1.765 | 3.775 |
Q5D1 | −5.488 | −2.879 | 2.609 |
Compounds | I | A | X | η | μ | ω | S |
---|---|---|---|---|---|---|---|
Q3 | 5.593 | 1.816 | 3.704 | 1.888 | −3.704 | 3.633 | 0.2647 |
Q3D1 | 5.828 | 2.781 | 4.304 | 1.523 | −4.304 | 6.080 | 0.3280 |
Q3D2 | 5.598 | 3.441 | 4.519 | 1.078 | −4.519 | 9.469 | 0.4630 |
Q3D3 | 5.535 | 3.222 | 4.378 | 1.156 | −4.378 | 8.288 | 0.4320 |
Q4 | 5.546 | 1.768 | 3.655 | 1.889 | −3.657 | 3.539 | 0.2646 |
Q4D1 | 5.522 | 2.928 | 4.225 | 1.297 | −4.225 | 6.881 | 0.3850 |
Q4D2 | 5.618 | 3.126 | 4.372 | 1.246 | −4.372 | 7.670 | 0.4010 |
Q5 | 5.540 | 1.765 | 3.652 | 1.887 | −3.652 | 3.533 | 0.2649 |
Q5D1 | 5.488 | 2.879 | 4.183 | 1.304 | −4.183 | 6.708 | 0.3830 |
Systems | αxx | αyy | αzz | <α> |
---|---|---|---|---|
Q3 | 672.576 | 539.206 | 221.601 | 477.794 |
Q3D1 | 993.607 | 751.135 | 324.147 | 689.629 |
Q3D2 | 1055.229 | 741.468 | 312.972 | 703.223 |
Q3D3 | 1019.920 | 750.156 | 319.464 | 696.513 |
Q4 | 798.885 | 687.857 | 419.76 | 635.500 |
Q4D1 | 1673.744 | 875.709 | 481.294 | 1010.249 |
Q4D2 | 1707.951 | 868.809 | 482.809 | 1019.856 |
Q5 | 730.898 | 855.859 | 467.796 | 684.851 |
Q5D1 | 1688.74 | 930.010 | 526.738 | 1048.496 |
System | βxxx | βxxy | βxyy | βyyy | βxzz | βyzz | βzzz | βtotal |
---|---|---|---|---|---|---|---|---|
Q3 | −1530.726 | 1871.795 | −474.090 | 730.504 | −51.232 | −50.945 | −77.808 | 3277.62 |
Q3D1 | 7134.938 | −602.979 | 413.750 | 2310.371 | 38.201 | 17.561 | −3.128 | 7811.75 |
Q3D2 | 15,811.353 | −3037.588 | 490.217 | 1138.007 | −38.279 | −15.314 | −44.940 | 16,375.60 |
Q3D3 | 13,250.577 | −884.401 | −113.490 | 1410.887 | −51.728 | −14.813 | −47.341 | 13,095.90 |
Q4 | 1303.257 | −1614.86 | 461.9083 | −732.367 | 94.1197 | 16.408 | −3.3530 | 3000.35 |
Q4D1 | −50,840.435 | 4690.332 | −737.360 | −762.310 | −469.516 | 105.223 | 63.545 | 52,662.1 |
Q4D2 | −56,982.727 | 5969.852 | −1009.638 | −703.564 | −573.947 | 143.688 | 56.811 | 59,316.4 |
Q5 | −595.429 | −141.705 | −1439.05 | −1813.59 | −43.2138 | −228.978 | 57.493 | 3103.51 |
Q5D1 | −48,440.596 | 5639.601 | −697.923 | −541.280 | −337.387 | 120.393 | 26.346 | 50,156.00 |
Compounds | Ege (eV) | λmax (nm) | ƒos | LHE | ∆μgm (a.u) | Major MO Transitions |
---|---|---|---|---|---|---|
Q3 | 3.397 | 364.97 (349) | 1.026 | 0.905 | 5.842 | H-2→LUMO (92%) |
Q3D1 | 2.699 | 459.35 | 0.652 | 0.777 | 7.088 | H-1→LUMO (95%) |
Q3D2 | 2.332 | 531.57 | 0.707 | 0.803 | 7.366 | H-1→LUMO (98%) |
Q3D3 | 2.445 | 507.09 | 0.673 | 0.788 | 7.611 | H-1→LUMO (98%) |
Q4 | 3.435 | 360.90 (347) | 1.005 | 0.901 | 3.854 | H-2→LUMO (92%) |
Q4D1 | 2.087 | 593.82 | 1.479 | 0.966 | 9.309 | HOMO→LUMO (99%) |
Q4D2 | 2.019 | 613.87 | 1.476 | 0.966 | 9.345 | HOMO→LUMO (99%) |
Q5 | 3.428 | 361.67 (323) | 1.025 | 0.905 | 3.658 | H-2→LUMO (93%) |
Q5D1 | 2.102 | 589.61 | 1.454 | 0.964 | 7.317 | HOMO→LUMO (99%) |
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Ali, B.; Khalid, M.; Asim, S.; Usman Khan, M.; Iqbal, Z.; Hussain, A.; Hussain, R.; Ahmed, S.; Ali, A.; Hussain, A.; et al. Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds. Molecules 2021, 26, 2760. https://doi.org/10.3390/molecules26092760
Ali B, Khalid M, Asim S, Usman Khan M, Iqbal Z, Hussain A, Hussain R, Ahmed S, Ali A, Hussain A, et al. Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds. Molecules. 2021; 26(9):2760. https://doi.org/10.3390/molecules26092760
Chicago/Turabian StyleAli, Bakhat, Muhammad Khalid, Sumreen Asim, Muhammad Usman Khan, Zahid Iqbal, Ajaz Hussain, Riaz Hussain, Sarfraz Ahmed, Akbar Ali, Amjad Hussain, and et al. 2021. "Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds" Molecules 26, no. 9: 2760. https://doi.org/10.3390/molecules26092760