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A peer-reviewed article of this preprint also exists.
This version is not peer-reviewed
supplementary.pdf (1.62MB )
Submitted:
19 September 2023
Posted:
19 September 2023
You are already at the latest version
A peer-reviewed article of this preprint also exists.
supplementary.pdf (1.62MB )
This version is not peer-reviewed
Submitted:
19 September 2023
Posted:
19 September 2023
You are already at the latest version
Compound | λmax,abs [nm] (ε [105 M−1cm−1])b |
λmax,emi [nm]c |
τ [ns]d (air) |
τ [ns] (N2) |
τ [ns] (77K) |
Φ (N2)e | E1/2,anodic [V]f | E1/2,cathodic [V] |
---|---|---|---|---|---|---|---|---|
L1 | 310 (0.16), 360 (0.07) | 457 | ND | 5.6 | ND | 24% | +0.84 | ND |
L2 | 310 (0.13), 361 (0.07) | 445 | ND | 11.5 | ND | 43% | +0.89 | ND |
L3 | 295 (0.08), 329 (0.07), 353 (0.07) | 450 | ND | 0.4 | ND | 0.06% | +1.01 | ND |
1(PF6)2 | 289 (1.10), 350 (0.16), 467 (0.12) | 451/646 | 14/89 | 16/193 | 5.0/528 | 2.1% | +1.12, +1.26 | −1.36, −1.61 |
2(PF6)2 | 288 (0.83), 375 (0.14), 448 (0.13) | 465/627 | 10/58 | 13/219 | 5.0/2500 | 6.7% | +1.23, +1.44 | −1.37, −1.62 |
3(PF6)2 | 284 (1.09), 368 (0.21), 427 (0.15) | 455/608 | 10/24 | 15/189 | ND | 0.53% | +1.35, +1.53 | −1.27, −1.48 |
Comp. | Sn | E [ev] | λ [nm] | f | Dominant transition(s) (% contributionb) | Assignmentc |
---|---|---|---|---|---|---|
12+ | 1 | 2.65 | 468 | 0.0111 | HOMO → LUMO (61) | Ldapz-OMeLbpyCT |
2 | 2.72 | 455 | 0.0190 | HOMO−1 → LUMO+1 (41) | MLbpyCT | |
3 | 2.73 | 454 | 0.0144 | HOMO−2 → LUMO (36) | MLbpyCT | |
4 | 2.81 | 442 | 0.0378 | HOMO−2 → LUMO+1 (36) | MLbpyCT | |
7 | 3.04 | 409 | 0.0678 | HOMO−3 → LUMO (34) | MLbpyCT | |
8 | 3.11 | 399 | 0.0702 | HOMO−3 → LUMO+1 (28), HOMO−3 → LUMO (17) | MLbpyCT | |
9 | 3.19 | 389 | 0.0319 | HOMO → LUMO+2 (75) | ICT | |
10 | 3.33 | 373 | 0.0150 | HOMO−2 → LUMO+2 (59), HOMO−1 → LUMO+2 (22) | MLdapz-OMeCT/ICT | |
11 | 3.45 | 359 | 0.0596 | HOMO−1 → LUMO+2 (39) | MLdapz-OMeCT/ICT | |
12 | 3.53 | 351 | 0.0696 | HOMO−3 → LUMO+2 (69), HOMO−1 → LUMO+2 (16) | MLdapz-OMeCT/ICT | |
13 | 3.56 | 349 | 0.0102 | HOMO → LUMO+3 (18) | Ldapz-OMeLbpyCT | |
19 | 3.81 | 325 | 0.0183 | HOMO → LUMO+5 (52) | Ldapz-OMeLbpyCT | |
32+ | 2 | 2.81 | 441 | 0.0107 | HOMO−1 → LUMO+1 (35) | MLbpyCT |
3 | 2.83 | 438 | 0.0181 | HOMO−1 → LUMO (23), HOMO−1 → LUMO+1 (27) | MLbpyCT | |
4 | 2.93 | 423 | 0.0467 | HOMO → LUMO+1 (40) | Ldapz-CF3LbpyCT | |
7 | 3.13 | 396 | 0.0930 | HOMO−3 → LUMO (50) | MLbpyCT | |
9 | 3.17 | 391 | 0.0555 | HOMO−2 → LUMO+1 (37) | MLbpyCT | |
10 | 3.27 | 379 | 0.0406 | HOMO−1 → LUMO+3 (26), HOMO → LUMO+3 (33) | MLdapz-CF3CT/ICT | |
13 | 3.42 | 363 | 0.0945 | HOMO−2 → LUMO+2 (67), HOMO → LUMO+2 (14) | MLdapz-CF3CT/ICT | |
14 | 3.52 | 352 | 0.1135 | HOMO−3 → LUMO+2 (38), HOMO−1 → LUMO+2 (13) | MLdapz-CF3CT/ICT | |
16 | 3.58 | 347 | 0.0388 | HOMO−1 → LUMO+12 (21) | Ldapz-CF3LbpyCT | |
20 | 3.77 | 329 | 0.0310 | HOMO−1 → LUMO+4 (22), HOMO → LUMO+4 (12) | MLdapz-CF3CT/Ldapz-CF3LbpyCT |
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Si-Hai Wu
et al.
,
2023
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