Table 1. C3–C4–C1′–C2′ and/or C3′–C4′–C1″–C2″ Dihedral Angles, S0 → S1 Excitation Energy in [eV] (Wavelength in [nm]), and δResp2PA in [au] of All of the Systems Considered in This Worka.
| system | dihedral angle (deg) | excitation energy [eV] (wavelength in [nm]) | δresp2PA(×103 [au]) |
|---|---|---|---|
| B5RO | –54.4 | 4.36 (285) | 14.5 |
| B6RO | –89.4 | 4.52 (274) | 0.01 |
| B7RO | –108.8 | 4.48 (277) | 5.0 |
| B5RC | 0.0 | 3.99 (310) | 16.5 |
| B6RC | –19.7 | 3.95 (314) | 20.2 |
| B7RC | –46.4 | 4.16 (298) | 16.7 |
| B5RC-NH | 0.0 | 3.96 (313) | 11.1 |
| B5RC-O | 0.0 | 3.97 (313) | 13.3 |
| B5RC-S | 0.0 | 3.95 (314) | 15.9 |
| B5RC-BH | 0.0 | 2.28 (544) | 4.1 |
| B5RC-BF | 0.0 | 2.72 (456) | 4.3 |
| T5RO | 37.79, 36.36 | 4.07 (305) | 45.9 |
| T5RC-AB | 37.46, 0.22 | 3.84 (323) | 47.8 |
| T5RC-BC | –0.23, −36.49 | 3.93 (316) | 46.9 |
| T5RC-ABC | –0.005, −0.01 | 3.72 (334) | 49.8 |
| T5RC-BH-AB | –37.3, −0.3 | 2.28 (545) | 4.1 |
| T5RC-BH-BC | –0.2, −36.0 | 2.64 (470) | 14.8 |
| T5RC-BH-ABC | 0.0, −0.1 | 2.00 (621) | 1.9 |
a
Ground-state geometry of all of the systems is optimized at B3LYP/6-311+G(d,p) and spectroscopic properties are calculated at the RI-CC2/cc-pVDZ level of theory.