DFT INVESTIGATION OF TRANSTION METALS ARENE COMPOUNDS WITH FUNCTIONALIZED IONIC LIQUID

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Middle East Journal of Science
Volume:8 Issue:1
DFT INVESTIGATION OF TRANSTION METALS ARENE COMPOUNDS WITH FUNCTIONALIZED IONIC LIQUID

DFT INVESTIGATION OF TRANSTION METALS ARENE COMPOUNDS WITH FUNCTIONALIZED IONIC LIQUID

Authors : Nermin MERİÇ, Nil ERTEKİN BİNBAY, Veysel BİNBAY, Cezmi KAYAN, Murat AYDEMİR

Pages : 16-25

Doi:10.51477/mejs.1099084

View : 46 | Download : 8

Publication Date : 2022-06-17

Article Type : Research Paper

Abstract :Electrochemical properties and theoretical DFT computations have been carried out for the cationic parts of complexes of ionic liquid-based phosphinite, insert ignore into journalissuearticles values(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.
Keywords : Ionic Liquid, HOMO LUMO, DFT calculation, Iridium, Ruthenium

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