Table 2.
UV/vis maximum absorption wavelength, λmax, in nm and oscillator strength (f), as well as the correspondent excitation energy (EE in eV) calculated including solvent (ethanol) effect via the PCM model. The optimized metal complexes considered the deprotonation of ASTA to form the metal compound.
| Chemical formula | λmax (f)(ethanol) | EE(ethanol) | Exp λmax(ethanol) [42] | Exp EE |
|---|---|---|---|---|
| ASTA | 471 (4) | 2.63 | 480 | 2.58 |
| [(ASTA-H) Ca (C2H 5OH)2]+1 | 514 (4) | 2.41 | 492 * | 2.52 |
| [(ASTA-2H) Ca2 (C2H5OH)4 ]+2 | 500 (5) | 2.48 | ||
| [(ASTA-H) Zn (C2H 5OH)2]+1 | 547 (4) | 2.27 | 492 * | 2.52 |
| [(ASTA-2H) Zn2 (C2H5OH)4]+2 | 531 (5) | 2.33 | ||
| [(ASTA-H) Pb (C2H 5OH)2]+1 | 562 (4) | 2.09 | ||
| [(ASTA-2H) Pb2 (C2H5OH)4]+2 | 548(5) | 2.26 | ||
| [(ASTA-H) Cu (C2H 5OH)2]+1 | 583 (2) | 2.13 | ||
| [(ASTA-2H) Cu2 (C2H5OH)4]+2 | 851 (3) | 1.46 | ||
| [(ASTA-H) Cd (C2H 5OH)2]+1 | 530 (4) | 2.34 | ||
| [(ASTA-2H) Cd2 (C2H5OH)4]+2 | 513 (5) | 2.42 | ||
| [(ASTA-H) Hg (C2H 5OH)2]+1 | 528 (4) | 2.35 | ||
| [(ASTA-2H) Hg2 (C2H5OH)4]+2 | 509 (5) | 2.44 |
* Broad shoulder was found at 520–600 nm.