Journal of Chemistry / 2021 / Article / Tab 3 / Research Article
Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn2+ and Cd2+ Metal Complexes Table 3 Other electronic structure properties of L1, ZnL1, and CdL1.
Properties L1 ZnL1 CdL1 Energy −1005.944951 hartree −4086.75259 hartree −4069.258684 hartree Dipole moment 3.2612 Debye 3.7202 Debye 2.8688 Debye Polarizability 144.2924 au 508.9803 au 584.1757 au Hyperpolarizability 341.6341 au 5058.6180 au 3966.6924 au LUMO+1 −1.0270 eV −0.8602 eV −0.8302 eV LUMO −1.3755 eV −4.8039 eV −4.8239 eV HOMO −6.4355 eV −5.3063 eV −5.2863 eV HOMO-1 −7.0029 eV −5.5721 eV −5.5221 eV ∆E L-H 5.0599 eV 0.5023 eV 0.4624 eV Ionization potential (IP) 6.4355 eV 5.3063 eV 5.2863 eV Electron affinity (A ) 1.3755 eV 4.8039 eV 4.8201 eV Global hardness (η ) 2.5300 0.2512 0.2331 Global softness (ν ) 0.1976 3.9808 4.2900 Electronegativity (χ ) 3.9055 5.0551 4.7881 Chemical potential (µ ) −3.9055 −5.0551 −4.7881 Global electrophilicity (ω ) 3.0144 50.8639 49.1761
