Work

Dft Investigation of Transtion Metals Arene Compounds With Functionalized Ionic Liquid

Year: 2022

Type: article

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.

Source: Middle East Journal of Science

DOI: 10.51477/mejs.1099084

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

Institution: Dicle University

Language: English

Topic: Ionic liquids properties and applications

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: diamond

Funder: Dicle Üniversitesi

Award: G2066305327