Table 3 Absorption wavelength (nm), molecular orbital contribution, energy level of HOMO, LUMO and oscillator strength calculated by using PBEPBE/6–311 ++G** level of theory in gas phase
From: Experimental and theoretical study of donor-π-acceptor compounds based on malononitrile
M | Wave length (nm) | f | MO contribution | MO coeff. (%) |
|---|---|---|---|---|
M1 | 304 | 0.542 | HOMO–LUMO | 94 |
297 | 0.119 | HOMO-1-LUMO | 91 | |
179 | 0.414 | HOMO-1-LUMO+1 | 57 | |
M2 | 331 | 0.536 | HOMO–LUMO | 85 |
335 | 0.15 | HOMO-1-LUMO | 84 | |
M3 | 397 | 0.705 | HOMO–LUMO | 98 |
285 | 0.216 | HOMO-1-LUMO | 89 | |
M4 | 354 | 0.69 | HOMO–LUMO | 98 |
269 | 0.147 | HOMO-2-LUMO | 71 | |
M5 | 393 | 0.154 | HOMO-1-LUMO | 63 |
300 | 0.519 | HOMO-2-LUMO | 62 | |
M6 | 434 | 0.17 | HOMO-1-LUMO | 96 |
413 | 0.339 | HOMO–LUMO | 92 | |
294 | 0.289 | HOMO-3-LUMO | 79 |