Research Article
A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications
Table 9
Frequency-dependent NLO properties (in
a.u.) of PEPH, PPEH, and PNA calculated at
ω = 0.04282 a.u.
| NLO property | CAM-B3LYP/Def2-TZVPP | ωb97-XD/Def2-TZVPP | PEPH | PPEH | PNA | PEPH | PPEH | PNA |
| SHG [β (−2ω; ω, ω)] | 0.55 | 0.67 | 0.21 | 0.56 | 0.62 | 0.20 | EOPE [β (−ω; ω, 0)] | 0.40 | 0.47 | 0.15 | 0.41 | 0.45 | 0.14 | | 51.85 | 54.88 | 10.08 | 48.95 | 51.67 | 9.85 | OKE | 33.92 | 35.16 | 6.98 | 32.53 | 33.69 | 6.98 |
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