Table 3 TD-DFT/CAM-B3LYP/6–31G(d, p) computed excitation energies (in eV), transition type, maximum wavelength (in nm), oscillator strengths (ƒ), and electronic transition configurations for the optical transitions of the absorption bands in the UV–vis. Regions.
Structure | Transition | Excitation energies (eV) | Type of transition | λmax (nm) | Oscillator strengths (ƒ) | Configuration composition corresponding transition orbital |
|---|---|---|---|---|---|---|
Glycine | S0—>S1 | 5.091 | π-π* | 243.52 | 0.0004 | 19 A->21 A (0.69); 20 A->21 A (-0.128) |
S0—>S2 | 5.875 | π-π* | 211.05 | 0.0063 | 20 A->21 A (0.68895); 19 A->21 A (0.12725) | |
S0—>S3 | 7.633 | π-π* | 162.43 | 0.0496 | 18 A->21 A (0.63281); 17 A->21 A (-0.18826); 19 A->22 A (-0.17312) | |
Glycine (NH2)-ZnO-H2O | S0—>S3 | 3.449 | π-π* | 359.50 | 0.0877 | 47 A->50 A (0.64666); 48 A->53 A (-0.13325); 49 A->52 A (0.11664); 48 A->52 A (-0.1046) |
Glycine (COOH)-ZnO-H2O | S0—>S3 | 3.438 | π-π* | 360.63 | 0.1001 | 47 A->50 A (0.62866); 48 A->52 A (0.21102); 49 A->53 A (0.11921) |
Glycine (NH2)-MgO-H2O | S0—>S3 | 2.848 | n → π∗ | 435.32 | 0.112 | 38 A->41 A (0.63305); 40 A->43 A (0.18189); 39 A->44 A (0.1449); 40 A->41 A (-0.1296); 40 A->44 A (0.10106) |
Glycine (COOH)-MgO-H2O | S0—>S3 | 2.828 | n → π∗ | 438.38 | 0.1199 | 38 A->41 A (0.61608); 39 A->43 A (0.179); 40 A->43 A (0.13263); 39 A->41 A (-0.12346); 40 A->44 A (-0.1155); 40 A->41 A (-0.11519); 39 A->42 A (0.10647) |
Glycine (NH2)- CaO-H2O | S0—>S3 | 1.939 | n → π∗ | 639.54 | 0.1096 | 4 A->45 A (0.57998); 42 A->45 A (0.2804); 42 A->47 A (-0.15952); 44 A->49 A (0.13866); 43 A->47 A (-0.12577); 43 A->48 A (0.1154); 42 A->48 A (-0.11497) |
Glycine (COOH)- CaO-H2O | S0—>S3 | 1.917 | n → π∗ | 646.64 | 0.1088 | 44 A->45 A (0.59611); 42 A->45 A (0.24204); 42 A->46 A (0.2269); 43 A->48 A (0.14746); 44 A->49 A (0.13216) |
