Some Molecular Properties and Reaction Mechanism of Synthesized Isatin Thiosemicarbazone and Its Zinc(II) and Nickel(II) Complexes

Abstract

<p>The aim of this study is to 1H-Indole-2,3-dione 3-[N-(4-fluorophenyl)-thiosemicarbazone and its&nbsp;zinc(II) and nickel(II) complexes. The structures of the synthesized compounds were confirmed by&nbsp;spectral data and elemental analysis. They were optimized by B3LYP theory with different basis&nbsp;sets. The optimized structures were compared with the experimental values. TD-DFT calculationson electronic absorption spectra in gas phase and DMSO were performed to determine the&nbsp;electronic transitions of the compounds. The Frontier Molecular Orbital analysis were also done in<br />order to identify the charge transfer interaction that takes place between the molecular orbitals.&nbsp;Reaction mechanism of 1H-indole-2,3-dione-3-(N-4-fluorophenyl&nbsp;thiosemicarbazone) molecules&nbsp;were also studied.</p>