Table 3 Principal transitions by TD-DFT involved in the B and Q bands of 1–7.
From: Near-Infrared Fluorescence of Silicon Phthalocyanine Carboxylate Esters
Cmpd | λabs /nm (ε /104 M−1 cm−1) | λDFT /nm (f) | Major transition | Character |
|---|---|---|---|---|
1 | 356 (7.8) | 358 (0.8221) | H-6 → L (80%) | isoindole(π) to isoindole(π*) |
691 (29) | 679 (0.7111) | H → L (98%) | isoindole(π) to isoindole(π*) | |
2 | 355 (7.6) | 358 (0.8629) | H-5 → L (80%) | isoindole(π) to isoindole(π*) |
690 (27) | 680 (0.701) | H → L (98%) | isoindole(π) to isoindole(π*) | |
3 | 358 (7.2) | 353 (1.1026) | H-5 → L + 1 (90%) | isoindole(π) to isoindole(π*) (major) + bridged-N (l.p.) to isoindole(π*) (minor) |
682 (27) | 672 (0.7208) | H → L (98%) | isoindole(π) to isoindole(π*) | |
4 | 358 (7.4) | 357 (1.1138) | H-4 → L (83%) | isoindole(π) to isoindole(π*) (major) + bridged-N (l.p.) to isoindole(π*) (minor) |
685 (26) | 674 (0.7187) | H → L (98%) | isoindole(π) to isoindole(π*) | |
5 | 360 (6.5) | 354 (1.0757) | H-5 → L + 1 (89%) | isoindole(π) to isoindole(π*) (major) + bridged-N (l.p.) to isoindole(π*) (minor) |
683 (26) | 672 (0.7072) | H → L (98%) | isoindole(π) to isoindole(π*) | |
6 | 358 (7.8) | 358 (1.1374) | H-5 → L (71%) | isoindole(π) to isoindole(π*) (major) + bridged-N (l.p.) to isoindole(π*) (minor) + L6(π) to L6(π*) |
688 (27) | 677 (0.7206) | H → L (98%) | isoindole(π) to isoindole(π*) | |
7 | 359 (7.2) | 353 (1.1494) | H-9 → L + 1 (89%) | isoindole(π) to isoindole(π*) (major) + bridged-N (l.p.) to isoindole(π*) (minor) |
684 (27) | 673 (0.7249) | H → L (98%) | isoindole(π) to isoindole(π*) | |
R1 | 360 (7.1) | 356 (0.9739) | H-5 → L (85%) | isoindole(π) to isoindole(π*) (major) + bridged-N (l.p.) to isoindole(π*) (minor) |
683 (26) | 672 (0.7350) | H → L (98%) | isoindole(π) to isoindole(π*) | |
R2 | 359 (7.1) | 353 (1.1235) | H-9 → L + 1 (89%) | L9(π) to isoindole(π*) (major) + isoindole (π) to isoindole(π*) (minor) |
685 (27) | 672 (0.7090) | H → L (98%) | isoindole(π) to isoindole(π*) |
