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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