Table 2.
Dipole moments (μ) and distances between the N-atoms d(N-N) of the functional groups of compounds DAA-DIA in solvents of different polarity, obtained by DFT calculations.
| Hexane | Dioxane | Water | |||||
|---|---|---|---|---|---|---|---|
| d (N-N) | µ | d (N-N) | µ | d (N-N) | µ | ||
| S0 (Ground State) | Angstrom | Debye | Angstrom | Debye | Angstrom | Debye | |
| DAA | 7.492 | 2.03 | 7.493 | 2.07 | 7.501 | 2.49 | |
| ICAA | 7.473 | 6.05 | 7.474 | 6.19 | 7.478 | 7.29 | |
| MICAA | 7.479 | 5.55 | 7.480 | 5.67 | 7.488 | 6.50 | |
| DIMICAA | 7.476 | 5.52 | 7.477 | 5.64 | 7.482 | 6.50 | |
| DIA | 7.446 | 0.00 | 7.447 | 0.00 | 7.452 | 0.00 | |
| S1opt (Excited State) | Angstrom | Debye | Angstrom | Debye | Angstrom | Debye | |
| DAA | 7.502 | 1.64 | 7.504 | 1.66 | 7.514 | 1.84 | |
| ICAA | 7.462 | 12.15 | 7.463 | 12.45 | 7.472 | 14.64 | |
| MICAA | 7.541 | 12.98 | 7.543 | 13.32 | 7.554 | 15.81 | |
| DIMICAA | 7.510 | 13.02 | 7.511 | 13.36 | 7.519 | 15.78 | |
| DIA | 7.445 | 0.00 | 7.446 | 0.00 | 7.451 | 0.00 | |