Some Molecular Properties and Reaction Mechanism of Synthesized Isatin Thiosemicarbazone and Its Zinc(II) and Nickel(II) Complexes
Fatma Kandemirli
Biomedical Engineering Department, Faculty of Engineering and Architecture, Kastamonu University, Kastamonu, Turkey
Can Dogan Vurdu
Biomedical Engineering Department, Faculty of Engineering and Architecture, Kastamonu University, Kastamonu, Turkey
Murat Saracoglu *
Faculty of Education, Erciyes University, Kayseri, Turkey
Yusuf Akkaya
Department of Chemistry, Faculty of Science, Nigde University, Nigde, Turkey
Muhammet Serdar Çavuş
Biomedical Engineering Department, Faculty of Engineering and Architecture, Kastamonu University, Kastamonu, Turkey
*Author to whom correspondence should be addressed.
Abstract
The aim of this study is to 1H-Indole-2,3-dione 3-[N-(4-fluorophenyl)-thiosemicarbazone and its zinc(II) and nickel(II) complexes. The structures of the synthesized compounds were confirmed by spectral data and elemental analysis. They were optimized by B3LYP theory with different basis sets. The optimized structures were compared with the experimental values. TD-DFT calculations on electronic absorption spectra in gas phase and DMSO were performed to determine the electronic transitions of the compounds. The Frontier Molecular Orbital analysis were also done in order to identify the charge transfer interaction that takes place between the molecular orbitals. Reaction mechanism of 1H-indole-2,3-dione-3-(N-4-fluorophenyl thiosemicarbazone) molecules were also studied.
Keywords: Isatin, metal complexes, thiosemicarbazone, chemical computational calculations