Research Article
A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications
Table 8
Dynamic first hyperpolarizbility,
alongside its components (in a.u.) for PEPH, PPEH, and p-NA, calculated at
λ = 1064 nm (
= 0.04282 a.u.).
| Molecule | Level of theory | | | | |
| PEPH | CAM-B3LYP/def2-tzvpp | 196.375 | −345.519 | −4.985 | 3.43 | wB97-XD/def2-tzvpp | 213.408 | −344.516 | −5.503 | 3.50 |
| PPEH | CAM-B3LYP/def2-tzvpp | −253.801 | −385.087 | −96.919 | 4.07 | wB97-XD/def2-tzvpp | −206.459 | −382.986 | −93.824 | 3.85 |
| PNA | CAM-B3LYP/def2-tzvpp | 285.562 | 0.007 | −34.921 | 2.47 | wB97-XD/def2-tzvpp | 220.053 | 0.005 | −32.249 | 1.90 |
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