Table 2 Computed chemical reactivity parameters of entitled chromophores (PTR and PT1–PT7). All units are in eV except σ which is in eV−1.
Compounds | IP | EA | X | η | µ | ω | σ | ΔNmax |
|---|---|---|---|---|---|---|---|---|
PTR | 5.471 | 3.204 | 4.338 | 1.134 | -4.3375 | 8.299 | 0.441 | 1.300 |
PT1 | 5.51 | 3.275 | 4.393 | 1.118 | -4.3925 | 8.633 | 0.447 | 1.296 |
PT2 | 5.528 | 3.304 | 4.416 | 1.112 | -4.416 | 8.768 | 0.450 | 3.917 |
PT3 | 5.671 | -3.449 | 4.560 | 1.111 | -4.56 | 9.358 | 0.450 | 4.104 |
PT4 | 5.568 | 3.368 | 4.468 | 1.100 | -4.468 | 9.074 | 0.455 | 4.061 |
PT5 | 5.625 | 3.488 | 4.557 | 1.069 | -4.5565 | 9.715 | 0.468 | 4.264 |
PT6 | 5.649 | 3.480 | 4.565 | 1.085 | -4.5645 | 9.606 | 0.461 | 4.208 |
PT7 | 5.568 | 3.368 | 4.468 | 1.100 | -4.468 | 9.074 | 0.455 | 4.061 |
