Table 2.
The selected dihedral angles of the D-π-A dyes obtained by DFT/B3LYP/6-3IG level in the gas and solvent phases.
| Dye D-π-A |
Gas |
Solvent |
||
|---|---|---|---|---|
| Dihedral angle | Å | Dihedral angle | Å | |
| D1-CM-A1 | 22C-21C-27C-25 (CM-A) | −175.84 | 22C-21C-27C-25C (CM-A) | −156.36 |
| 11S-10C-16C-15 (CM-D) | −162.19 | 15C-16C-10C-11S (CM-D) | −162.19 | |
| D2-CM-A2 | 19C-18C-24C-22C (CM-A) | −178.92 | 19C-18C-24C-22C (CM-A) | −179.98 |
| 10C-9C-13C-12C (CM-D) | −172.87 | 12C-13C-9C-10S (CM-D) | 177.77 | |
| D3-CM-A3 | 9C-8C-14C-12C (CM-A) | −178.98 | 9C-8C-14C-12C (CM-A) | −179.02 |
| 38C-37C-3C-12C (CM-D) | −145.37 | 2C-3C-37C-38C (CM-D) | 146.84 | |
| D4-CM-A4 | 2C-3C-34C-35C (CM-A) | −176.46 | 9C-8C-14C-12C (CM-A) | −179.94 |
| 12C-14C-8C-9C (CM-D) | −179.58 | 2C-3C-34C-35C (CM-D) | 178.59 | |
| D5-CM-A5 | 4C-3C-37C 36C (CM-A) | 147.14 | 7C-8C-14C-15N (CM-A) | 144.29 |
| 9C-8C-14C-12C (CM-D) | 146.24 | 4C-3C-37C-36C (CM-D) | 147.35 | |
| D6-CM-A6 | 7C-8C-14C-15N (CM-A) | 154.89 | 7C-8C-14C-15N (CM-A) | 152.51 |
| 35C-37C-3C-4C (CM-D) | 165.12 | 4C-3C-37C-35C (CM-D) | 171.87 | |