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DFT quantum chemical calculations on the geometry of heterotriacenes 1–4.
| Heterotriacene | Bond distance (Å) C1–C2/C2–C3/C3–C4/C4–C4’ |
Bond distance (Å) C1–X/X–C4/C3–Y |
Angles (°) C1XC4/C3YC3’/XC4C4’ |
(Å) D(X–X’) |
Angle (°) C1YC1’ |
| DTT 1 | 1.36/1.42/1.38/1.42 | 1.74/1.73/1.75 | 91/90/135 | 3.88 | 104 |
| DTS 2 | 1.36/1.42/1.38/1.43 | 1.74/1.73/1.88 | 91/87/134 | 3.84 | 100 |
| DST 3 | 1.36/1.43/1.38/1.42 | 1.88/1.85/1.75 | 87/90/136 | 4.10 | 108 |
| DSS 4 | 1.36/1.43/1.38/1.42 | 1.87/1.85/1.88 | 87/87/134 | 4.00 | 104 |
