| Abstrakt: |
New series of Y(III), Zr(IV), Pd(II), La(III) and U(VI) complexes with moxifloxacin (MOX) and 1,10-phenanthroline (Phen) were synthesized and the chelation behaviours have been investigated. The complexes were characterized using elemental analysis, molar conductance, magnetic properties, thermal studies and various spectral techniques such as FT-IR, UV-Vis, 1H NMR and mass spectra. The kinetic and thermodynamic parameters (E*, ΔH*, ΔS* and ΔG*) were calculated using Coats-Redfern and Horowitz-Metzeger methods. The bond length and force constant, F(U=O), for the uranyl complex was calculated. The DFT calculations were carried out to understand the optimized molecular geometry for the compounds. The calculated data indicated that Pd(II) complex with smaller energy gap value (∆E = 0.136 au) is more reactive than all compounds and La(III) complex with greater energy gap (∆E = 0.192 au) is less reactive. All studied compounds are treated as soft (η = 0.068-0.096) except MOX treated as hard (η = 0.16). The HOMO of all complexes is localized on MOX (100%) without any density on the Phen (0%) except Pd(II) complex, the HOMO is localized on Phen (61%). The LUMO in U(VI) complex is localized mainly on the U(VI) ion (63%), and in the Y(III) complex is localized mainly on Phen (89%). The cytotoxic activities against MCF-7, HCT-116 and the antimicrobial activity were tested. [ABSTRACT FROM AUTHOR] |
