o:29670 Kinetics, DFT Study and Antibacterial Activity of Zinc(II) and Copper(II) Terpyridine Complexes en Abstract: The kinetics of ligand substitution reactions between zinc(II) and copper(II) terpyridine complexes and biologically relevant nucleophiles were investigated at pH 7.38 as a function of nucleophile concentration. Substitution reactions include two steps of consecutive displacement of the chlorido ligands. The order of reactivity of the investigated nucleophiles for the first reaction step is: glutathione (GSH) > > DL-aspartic acid (DL-Asp) > guanosine-5’-monophosphate (5’-GMP) > inosine-5’-monophosphate (5’-IMP) > L-methionine (LMet) (for [CuCl2(terpy)]), while for [ZnCl2(terpy)] order is: DL-Asp > GSH > 5’-GMP > 5’-IMP > > L-Met. Chelate formation and pre-equilibrium were obtained for the substitution process between [ZnCl2(terpy)] complex and glutathione. Activation parameters support an associative mechanism A or Ia for the both reaction steps. The best antibacterial effect was exhibited against Sarcina lutea, and stronger antibacterial activity of [CuCl2(terpy)] complex than [ZnCl2(terpy)] was observed. In order to verify the structural geometries of investigated complexes in crystal and solute forms, their structures were optimized by DFT method. Based on energetic stability of complexes, it can be concluded that both of complexes make hydrates very easy, but the bond between water molecule and metal ion is pretty week. Keywords: Zinc(II); copper(II); bioligands; antibacterial activity; structural geometries 1552099 10.29356/jmcs.v62i1.576 1552101 1870-249X 2023-05-19T16:21:04.973Z 44 no 46 Enisa Selimović Državni univerzitet u Novom Pazaru 0000-0002-8212-4378 Svetlana Jeremić Državni univerzitet u Novom Pazaru person 0000-0001-5571-6880 Braho Ličina Državni univerziet u Novom Pazaru person Tanja Soldatović Državni univerzitet u Novom Pazaru person 0000-0003-3010-6503 application/pdf 893662 https://phaidrabg.bg.ac.rs/o:29670 no yes 18 70 92000001 20A01 Journal of the Mexican Chemical Society 62 1 1 18 2018