Research Article
A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications
Table 1
Comparison of theoretical and experimental geometric parameters of PEPH and PPEH.
| | Geometric parameters | PEPH | PPEH | | Cal | Exp | Cal | Exp |
| | Bond lengths (Å) | | C1-C7 | 1.488 | 1.453 | 1.483 | 1.453 | | C7-C20 | 1.491 | 1.493 | 1.491 | 1.493 | | C7-N8 | 1.298 | 1.307 | 1.299 | 1.307 | | N8-N9 | 1.389 | 1.358 | 1.384 | 1.358 | | N9-C10 | 1.391 | 1.340 | 1.393 | 1.340 |
| | Bond angles (°) | | N6-C1-C7 | 116.7 | 114.6 | 117.7 | 114.6 | | C2-C1-C7 | 121.1 | 124.5 | 121.6 | 124.5 | | N8-C7-C1 | 114.9 | 112.2 | 114.5 | 112.2 | | N8-C7-C20 | 126.3 | 124.0 | 126.6 | 124.0 | | C7-N8-N9 | 117.8 | 122.4 | 118.1 | 122.4 | | N9-C10-C12 | 117.8 | 120.4 | 117.7 | 120.4 | | N9-C10-N11 | 118.5 | 120.0 | 118.5 | 120.0 |
| | Dihedral angles (°) | | N11-C10-N9-N8 | 8.7 | — | 7.3 | — | | C10-N9-N8-C7 | 64.1 | — | 62.1 | — | | N9-N8-C7-C20 | 4.9 | — | 5.4 | — | | N8-C7-C20-C1 | 177.2 | — | 176.9 | — | | C20-C7-C1-N6 | 11.0 | — | 11.5 | — | | N8-C7-C1-C2 | 14.1 | — | 15.3 | — |
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Exp, experimental values; Cal, calculated values.
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