DFT INVESTIGATION OF TRANSTION METALS ARENE COMPOUNDS WITH FUNCTIONALIZED IONIC LIQUID

Abstract

Electrochemical 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.

Keywords

• Ionic Liquid
• HOMO-LUMO
• DFT calculation
• Iridium
• Ruthenium

References

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