Table 4 Computed wavelengths (λ) and energy (E), difference between the theoretical and experimental values of wavelengths (Δλ) and oscillator strengths (f) of LETs for the Zn(MTB), Cu(MTB), and Fe(MTB) complexes.
Complex | No. HMs | Transitions from 500 to 700 nm | Preferred geometry | ||
|---|---|---|---|---|---|
λ/nm (E/eV) | Δλ/nm (E, eV) | f | |||
Zn(MTB) | 8-Oh(4) | 584 (2.12) | 16 (0.06) | 0.26 | Oh(3) |
35-Oh(3) | 587 (2.11) | 13 (0.05) | 0.53 | Oh(3) | |
31-SP(1) | 595 (2.08) | 5 (0.02) | 0.22 | SPY(1) | |
23-SP(1) | 578 (2.14) | 22 (0.08) | 0.51 | SPY(1) | |
20-Td(1) | 606 (2.05) | 6 (0.02) | 0.09 | Td(1) | |
Experiment | 600 (2.07) | ||||
Cu(MTB) | 8-Oh(4) | 588 (2.11) | 12 (0.04) | 0.08 | SPY(2) |
21-Oh(1) | 593 (2.09) | 7 (0.02) | 0.17 | SPY(1) | |
27-Oh(4) | 614 (2.02) | 14 (0.05) | 0.05 | SPY(3) | |
37-Oh(3) | 592 (2.09) | 8 (0.03) | 0.06 | SPY(2) | |
38-Oh(3) | 593 (2.09) | 7 (0.02) | 0.14 | SPY(2) | |
40-Oh(2) | 608 (2.04) | 8 (0.03) | 0.14 | SPY(1) | |
16-SP(2) | 578 (2.15) | 22 (0.08) | 0.57 | SPY(2) | |
28-SP(2) | 586 (2.12) | 14 (0.05) | 0.56 | SPY(2) | |
37-SP(1) | 585 (2.12) | 15 (0.05) | 0.23 | SPY(1) | |
38-SP(1) | 588 (2.11) | 12 (0.04) | 0.31 | SPY(1) | |
39-SP(1) | 586 (2.12) | 14 (0.05) | 0.12 | SPY(1) | |
Experiment | 600 (2.07) | ||||
Fe(MTB) | 14-Oh(4) | 501 (2.47) | 3 (0.02) | 0.27 | Oh(4) |
15-Oh(4) | 517 (2.40) | 19 (0.09) | 0.51 | Oh(4) | |
24-Oh(3) | 486 (2.55) | 12 (0.06) | 0.11 | Oh(3) | |
34-Oh(3) | 518 (2.40) | 19 (0.09) | 0.61 | Oh(3) | |
9-SP(2) | 497 (2.49) | 1 (0.00) | 0.53 | SP(2) | |
12-SP(2) | 484 (2.56) | 14 (0.07) | 0.13 | SPY(2) | |
14-SP(2) | 508 (2.44) | 10 (0.05) | 0.61 | SPY(2) | |
31-SP(1) | 507 (2.45) | 9 (0.04) | 0.50 | SPY(1) | |
32-SP(1) | 491 (2.52) | 7 (0.04) | 0.07 | SPY(1) | |
12-Td(2) | 493 (2.52) | 5 (0.03) | 0.11 | Oh(2) | |
Experiment | 498 (2.49) | ||||
