Table 1 Optimized selected bond lengths and bond angles of the studied molecules obtained by B3LYP/6-31G(d,p) level [the unit of bond lengths is angstroms (Å), the bond angles and dihedral angles is degree (°)]
From: DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells
Compounds | S0 | S1 | ||||||
|---|---|---|---|---|---|---|---|---|
LB1 | LB2 | Φ1 | Φ2 | LB1 | LB2 | Φ1 | Φ2 | |
P1 | 1.463 | 1.421 | 19.72 | 2.77 | 1.449 | 1.411 | 14.17 | 3.41 |
P2 | 1.435 | 1.423 | 0.78 | 2.95 | 1.425 | 1.413 | 0.56 | 3.98 |
P3 | 1.462 | 1.421 | 22.19 | 2.85 | 1.449 | 1.411 | 10.07 | 3.67 |
P4 | 1.463 | 1.422 | 22.04 | 2.82 | 1.451 | 1.411 | 11.61 | 3.34 |
P5 | 1.462 | 1.422 | 22.71 | 2.84 | 1.452 | 1.412 | 12.68 | 3.53 |
P6 | 1.818 | 1.422 | 41.37 | 2.76 | 1.810 | 1.412 | 42.23 | 3.50 |