A theoretical study on tautomeric structures of 4'-nitroazobenzene-2,4-diol and 4-methyl-4'-nitroazobenzene-2,6-diol compounds

Basit Öğe Kaydı
dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.contributor.authorKarakaya, M.
dc.contributor.authorUcun, F.
dc.date.accessioned2025-03-23T19:31:42Z
dc.date.available2025-03-23T19:31:42Z
dc.date.issued2014
dc.departmentSinop Üniversitesi
dc.description.abstractThe goal of this study is to determine the most stable tautomeric forms, and their ground state conformers of 4'-nitroazobenzene-2,4-diol and 4-methyl-4'-nitroazobenzene-2,6-diol compounds. The calculations have shown that the most stable tautomeric forms of the compounds are hydrazo form for 4'-nitroazobenzene-2,4-diol and azo form for 4-methyl-4'-nitroazobenzene-2,6-diol. Besides, the vibrational frequencies, H-1 and C-13 NMR shifts, frontier molecular orbital's energies for the tautomeric forms of the compounds calculated by using density functional theory-B3LYP method with 6-311G(d) basis set were interpreted. All the assignments of the theoretical frequencies were identified by potential energy distribution (PED) analysis. Generally, theoretical spectral results were seen to be in a good agreement with the corresponding experimental data.
dc.identifier.doi10.1134/S003602441407022X
dc.identifier.endpage1157
dc.identifier.issn0036-0244
dc.identifier.issn1531-863X
dc.identifier.issue7
dc.identifier.scopus2-s2.0-84903948771
dc.identifier.scopusqualityQ4
dc.identifier.startpage1147
dc.identifier.urihttps://doi.org/10.1134/S003602441407022X
dc.identifier.urihttps://hdl.handle.net/11486/5340
dc.identifier.volume88
dc.identifier.wosWOS:000338134000012
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherMaik Nauka/Interperiodica/Springer
dc.relation.ispartofRussian Journal of Physical Chemistry A
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subject4 '-nitroazobenzene-2,4-diol,4-methyl-4 '-nitroazobenzene-2,6-diol
dc.subjectIR spectra
dc.subjectNMR spectra
dc.subjectdensity functional theory (DFT)
dc.titleA theoretical study on tautomeric structures of 4'-nitroazobenzene-2,4-diol and 4-methyl-4'-nitroazobenzene-2,6-diol compounds
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu