Research Article
A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications
Table 7
Average static second hyperpolarizabilities
and its tensor components (in a.u.) of the studied compounds, calculated at
ω = 0.
| Compounds | Level of theory | | | | | | | |
| PEPH | CAM-B3LYP/def2-tzvpp | 363657 | 10596 | 7921 | 15570 | 5172 | 2527 | 4.32 | wB97-XD/def2-tzvpp | 347646 | 10932 | 8333 | 15395 | 5219 | 2662 | 4.16 |
| PPEH | CAM-B3LYP/def2-tzvpp | 377550 | 10430 | 6790 | 15498 | 5169 | 2363 | 4.44 | wB97-XD/def2-tzvpp | 361004 | 10813 | 7139 | 15368 | 5296 | 2491 | 4.28 |
| PNA | CAM-B3LYP/def2-tzvpp | 84173 | 5472 | 1888 | −2095 | 305 | 832 | 0.90 | wB97-XD/def2-tzvpp | 81800 | 5703 | 1951 | −1893 | 332 | 879 | 0.89 |
|
|