MO Database Porphyrins and PCs
| Code | # | # Subs | Metal | Compound Name | Structure & MO Image |
wB97XD a2u(π) -like HOMO-1 (eV) |
wB97XD a1u(π) -like HOMO-1 (eV) |
wB97XD egx(π*) -like LUMO (eV) |
wB97XD egy(π*) -like LUMO+1 (eV) |
B3LYP a2u(π) -like HOMO-1 (eV) |
B3LYP a1u(π) -like HOMO-1 (eV) |
B3LYP egx(π*) -like LUMO (eV) |
B3LYP egy(π*) -like LUMO+1 (eV) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| SE-350 | 1 | 0 | 2H | H2P | (-7.01 H) | (-7.06 H-1) | -1.28 | -1.28 | (-5.23 H) | (-5.37 H-1) | -2.30 | -2.30 | |
| SE-362 | 2 | 0 | Zn | ZnP | -6.99 | -6.93 | -1.13 | -1.13 | (-5.24 H) | (-5.25 H-1) | -2.17 | -2.17 | |
| SE-460 | 3 | 1 | 2H | H2P-Ph1 | (-6.93 H) | (-7.06 H-1) | (-1.27 L+1) | (-1.32 L) | (-5.17 H) | (-5.37 H-1) | (-2.29 L+1) | (-2.33 L) | |
| SE-508 | 4 | 1 | Zn | ZnP-Ph1 | (-6.92 H) | (-6.92 H-1) | (-1.14 L+1) | (-1.16 L) | (-5.18 H) | (-5.25 H-1) | (-2.17 L+1) | (-2.19 L) | |
| SE-461 | 5 | 2 | 2H | H2P-Ph2c | (-6.87 H) | (-7.05 H-1) | -1.31 | -1.30 | (-5.12 H) | (-5.36 H-1) | (-2.31 L+1) | (-2.32 L) | |
| SE-461A | 6 | 2 | 2H | H2P-Ph2c’ | (-6.87 H) | (-7.05 H-1) | (-1.30 L+1) | (-1.31 L) | (-5.12 H) | (-5.36 H-1) | (-2.31 L+1) | (-2.32 L) | |
| SE-513 | 7 | 2 | Zn | ZnP-Ph2c | (-6.86 H) | (-6.93 H-1) | (-1.16 L+1) | (-1.17 L) | (-5.13 H) | (-5.24 H-1) | (-2.19 L+1) | (-2.19 L) | |
| SE-499 | 8 | 2 | 2H | H2P-Ph2t | (-6.85 H) | (-7.06 H-1) | (-1.27 L+1) | (-1.36 L) | (-5.11 H) | (-5.37 H-1) | (-2.29 L+1) | (-2.35 L) | |
| SE-509 | 9 | 2 | Zn | ZnP-Ph2t | (-6.86 H) | (-6.93 H-1) | (-1.15 L+1) | (-1.19 L) | (-5.14 H) | (-5.24 H-1) | (-2.18 L+1) | (-2.20 L) | |
| SE-462 | 10 | 3 | 2H | H2P-Ph3 | (-6.81 H) | (-7.05 H-1) | (-1.30 L+1) | (-1.34 L) | (-5.08 H) | (-5.36 H-1) | (-2.31 L+1) | (-2.34 L) | |
| SE-510 | 11 | 3 | Zn | ZnP-Ph3 | (-6.81 H) | (-6.92 H-1) | (-1.17 L+1) | (-1.19 L) | (-5.10 H) | (-5.24 H-1) | (-2.19 L+1) | (-2.20 L) | |
| P-12 | 12 | 4 | 2H | H2TPP | (-6.76 H) | (-7.04 H-1) | -1.33 | -1.33 | (-5.04 H) | (-5.34 H-1) | -2.33 | -2.32 | |
| P-13 | 13 | 4 | Zn | ZnTPP | (-6.76 H) | (-6.92 H-1) | (-1.19 L+1) | (-1.20 L) | (-5.06 H) | (-5.23 H-1) | -2.21 | -2.21 | |
| P-14 | 14 | 4 | 2H | H2P(C6F5)4 | -7.61 | -7.59 | -2.02 | -1.95 | (-5.73 H) | (-5.84 H-1) | -2.79 | -2.88 | |
| P-15 | 15 | 4 | Zn | ZnP(C6F5)4 | -7.60 | -7.46 | -1.85 | -1.85 | -5.76 | -5.73 | -2.79 | -2.78 | |
| P-16 | 16 | 4 | Ni | Ni(II)TPP | (-6.92 H) | (-6.93 H-1) | (-1.12 L+1) | (-1.12 L) | (-5.20 H) | (-5.24 H-1) | -2.15 | -2.15 | |
| P-17 | 17 | 8 | 2H | H2OEP | -6.76 | -6.59 | -0.98 | -0.97 | -5.01 | -4.99 | -2.04 | -2.04 | |
| P-18 | 18 | 8 | Zn | ZnOEP | -6.75 | -6.47 | -0.84 | -0.84 | -5.03 | -4.87 | -1.92 | -1.92 | |
| P-19 | 19 | benz | 2H | H2TBP | -7.21 | -6.29 | (-1.18 L+1) | (-1.38 L) | -5.35 | -4.76 | (-2.17 L+1) | (-2.34 L) | |
| P-20 | 20 | benz | Zn | ZnTBP | -7.18 | -6.19 | -1.13 | -1.13 | -5.35 | -4.65 | -2.12 | -2.12 | |
| P-21 | 21 | aza | 2H | H2TAP | -9.92 | -7.42 | -2.20 | -2.07 | -6.78 | -5.86 | -3.42 | -3.14 | |
| P-22 | 22 | axa | Zn | ZnTAP | -8.99 | -7.32 | -2.04 | -2.04 | -6.54 | -5.78 | -3.10 | -3.10 | |
| P-23 | 23 | Pc | 2H | H2Pc | -8.81 | -6.49 | (-1.88 L+1) | (-1.94 L) | -6.60 | -5.06 | (-2.87 L+1) | (-2.92 L) | |
| P-24 | 24 | Pc | Zn | ZnPc | -8.89 | -6.42 | -1.81 | -1.80 | -6.83 | -4.99 | -2.80 | -2.80 |
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"GOUTERMAN - A Module for Simulations of Tetrapyrrole Optical Spectra,"
Du, H.; Taniguchi, M.; Diers, J. R.; Kirmaier, C.; Bocian, D. F.; Lindsey, J. S.; Holten, D. Photochem. Photobiol. 2025, XX, in press.
DOI: 10.1111/php.14057 -
"Database of frontier molecular orbitals for diverse tetrapyrrole macrocycles,"
Diers, J. R.; Taniguchi, M.; Du, H.; Kirmaier, C.; Lindsey, J. S.; Holten, D.; Bocian, D. F. J. Porphyrins Phthalocyanines 2025, 29, in press.
DOI: 10.1142/S1088424625500488