DFT investigation of transtion metals arene compounds with functionalized ionic liquid
Yükleniyor...
Tarih
2022
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
INESEG Yayıncılık
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
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. 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.
Açıklama
Anahtar Kelimeler
Ionic liquid, HOMO-LUMO, DFT calculation, Iridium, Ruthenium
Kaynak
Middle East Journal of Science
WoS Q Değeri
Scopus Q Değeri
Cilt
8
Sayı
1
Künye
Meriç, 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.
