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Some parameters of 4(a-g) compounds calculated using the DFT method
| Compounds | Total Energy (a.u) | LUMO (eV) | Mol. Wt. (amu) | Volume (Å3) | Density |
|---|---|---|---|---|---|
| 4a | -1275.60586552 | -1.365 | 375.1906 | 235.002 | 1.3691 |
| 4b | -1354.23199528 | -1.370 | 403.2219 | 287.766 | 1.4012 |
| 4c | -1659.296693 | -1.567 | 451.2219 | 331.462 | 1.3613 |
| 4d | -1698.612351 | -1.489 | 465.2376 | 342.557 | 1.3581 |
| 4e | -1773.830499 | -1.706 | 481.2325 | 365.597 | 1.3162 |
| 4f | -2118.884017 | -1.559 | 485.1829 | 332.587 | 1.4588 |
| 4 g | -1619.975061 | -1.607 | 437.2063 | 298.563 | 1.4643 |
