DFT investigation of transtion metals arene compounds with functionalized ionic liquid

Basit Öğe Kaydı
dc.authorid0000-0003-0456-5124en_US
dc.authorid0000-0002-2488-0378en_US
dc.authorid0000-0003-0456-5124en_US
dc.authorid0000-0002-1018-5438en_US
dc.authorid0000-0002-4238-5012en_US
dc.contributor.authorMeriç, Nermin
dc.contributor.authorBinbay, Nil Ertekin
dc.contributor.authorKayan, Cezmi
dc.contributor.authorBinbay, Veysel
dc.contributor.authorAydemir, Murat
dc.date.accessioned2023-08-03T06:10:46Z
dc.date.available2023-08-03T06:10:46Z
dc.date.issued2022en_US
dc.departmentDicle Üniversitesi, Fen Fakültesi, Kimya Bölümüen_US
dc.description.abstractElectrochemical 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.en_US
dc.identifier.citationMeriç, 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.en_US
dc.identifier.doi10.51477/mejs.1099084
dc.identifier.endpage25en_US
dc.identifier.issn2618-6136
dc.identifier.issue1en_US
dc.identifier.startpage16en_US
dc.identifier.trdizinid1102369
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1102369
dc.identifier.urihttps://hdl.handle.net/11468/12412
dc.identifier.urihttps://search.trdizin.gov.tr/yayin/detay/1102369
dc.identifier.volume8en_US
dc.indekslendigikaynakTR-Dizin
dc.institutionauthorMeriç, Nermin
dc.institutionauthorBinbay, Nil Ertekin
dc.institutionauthorKayan, Cezmi
dc.institutionauthorBinbay, Veysel
dc.institutionauthorAydemir, Murat
dc.language.isoenen_US
dc.publisherINESEG Yayıncılıken_US
dc.relation.ispartofMiddle East Journal of Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectIonic liquiden_US
dc.subjectHOMO-LUMOen_US
dc.subjectDFT calculationen_US
dc.subjectIridiumen_US
dc.subjectRutheniumen_US
dc.titleDFT investigation of transtion metals arene compounds with functionalized ionic liquiden_US
dc.titleDFT investigation of transtion metals arene compounds with functionalized ionic liquid
dc.typeArticleen_US

Dosyalar

Orijinal paket
Listeleniyor 1 - 1 / 1
Küçük Resim
İsim:
DFT INVESTIGATION OF TRANSTION METALS ARENE COMPOUNDS WITHFUNCTIONALIZED IONIC LIQUID.pdf
Boyut:
958.49 KB
Biçim:
Adobe Portable Document Format
Açıklama:
Makale Dosyası
İndir
Lisans paketi
Listeleniyor 1 - 1 / 1
[ X ]
İsim:
license.txt
Boyut:
1.44 KB
Biçim:
Item-specific license agreed upon to submission
Açıklama:
İndir

Koleksiyon

Kimya Bölümü Koleksiyonu
TR-Dizin İndeksli Yayınlar Koleksiyonu