Compound (I) Optimized | Bond length (Å) | Energy gap (eV) | Dipole moment (Debye) | |||||||
C3-N12 | N12-N13 | N13-N14 | N14-C15 | N14-C25 | ||||||
Neutral (I) | 1.41789 | 1.26449 | 1.34922 | 1.44238 | 1.42025 | 4.00008 | 1.9298 | |||
Oxidized (I+) | 1.38408 | 1.27722 | 1.34994 | 1.42929 | 1.40725 | 3.70075 2.285758 | 0.9822 | |||
Compound (II) Optimized | C4-N7 | N7-N8 | N8-N9 | N9-C10 | N9-C11 |
|
| |||
Neutral (II) | 1.41658 | 1.27468 | 1.32211 | 1.47956 | 1.48170 | 4.43546 | 3.7448 | |||
Oxidized (II+) | 1.36287 | 1.29564 | 1.28111 | 1.49882 | 1.49882 | 4.08171 2.8572 | 1.0643 | |||
Compound (III) Optimized | C9-N8 | N8-N7 | N7-N6 | N6-C3 |
|
| ||||
Neutral (III) | 1.41478 | 1.27124 | 1.32340 | 1.45834 | 4.38104 | 5.9049 | ||||
Oxidized (III+) | 1.35984 | 1.31732 | 1.28022 | 1.45755 | 4.02729 2.91162 | 4.1937 | ||||