Meriç, NerminBinbay, Nil ErtekinKayan, CezmiBinbay, VeyselAydemir, Murat2023-08-032023-08-032022Meriç, N., Binbay N. E., Kayan, C., Binbay, V. ve Aydemir, M. (2022). DFT investigation of transtion metals arene compounds with functionalized ionic liquid. Middle East Journal of Science, 8(1), 16-25.2618-6136https://search.trdizin.gov.tr/tr/yayin/detay/1102369https://hdl.handle.net/11468/12412https://search.trdizin.gov.tr/yayin/detay/1102369Electrochemical properties and theoretical DFT computations have been carried out for the cationic parts of complexes of ionic liquid-based phosphinite, (1A-3A). The effects of the chemical structures of cationic parts of three complexes were examined in relation to the variable property of electron-donating ligands for ruthenium and iridium complexes were determined. Their potential energy surfaces in the ground state, electronic densities, and also frontier orbitals HOMO and LUMO have been obtained via DFT calculations. It has been shown that DFT calculations can successfully be used for exploring electrochemical properties of cations, which includes transition metals. It was revealed that complex 1A is the chemically softest molecule, while complex 2A is the most electrophilic one.eninfo:eu-repo/semantics/openAccessIonic liquidHOMO-LUMODFT calculationIridiumRutheniumArticle811625110236910.51477/mejs.1099084