Theoretical investigation of phenazine derivatives by using ab initio calculations

Basit Öğe Kaydı
dc.authoridYILDIZ, Murat/0000-0003-2746-4190
dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.contributor.authorYildiz, M.
dc.contributor.authorKarakaya, M.
dc.date.accessioned2025-03-23T19:42:22Z
dc.date.available2025-03-23T19:42:22Z
dc.date.issued2014
dc.departmentSinop Üniversitesi
dc.description.abstractObjective of present study is to compute molecular structures, vibrational frequencies and chemical shifts of phenazine derivatives using density functional theory and Hartree-Fock methods and to compare these results with experimental data. Intramolecular N-Ha <-N interactions have been investigated for stabilization of the molecular conformations. Comparisons of theoretical and experimental data exhibit good correlation confirming the reliability of methods employed in this work. Moreover, frontier orbitals and molecular electrostatic potential have been visualized and calculations of the energy band gaps have been interpreted. According to the results of these investigations, we can say that DFT calculations are significantly stable in electronic structures, spectral, frontier orbitals and electrostatic potential analysis for both the phenazine derivatives.
dc.description.sponsorshipKaramanoglu Mehmetbey University Scientific Research Projects (BAP) Coordinating Office [07-M-13]
dc.description.sponsorshipThe authors gratefully acknowledge the Karamanoglu Mehmetbey University Scientific Research Projects (BAP) Coordinating Office for support (Grant No 07-M-13).
dc.identifier.doi10.1007/s12648-013-0439-5
dc.identifier.endpage448
dc.identifier.issn0973-1458
dc.identifier.issn0974-9845
dc.identifier.issue5
dc.identifier.scopus2-s2.0-84901944465
dc.identifier.scopusqualityQ2
dc.identifier.startpage439
dc.identifier.urihttps://doi.org/10.1007/s12648-013-0439-5
dc.identifier.urihttps://hdl.handle.net/11486/6779
dc.identifier.volume88
dc.identifier.wosWOS:000334427700001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIndian Assoc Cultivation Science
dc.relation.ispartofIndian Journal of Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectPhenazine derivatives
dc.subjectDensity functional theory
dc.subjectHartree-Fock
dc.subjectIR spectra
dc.subjectHOMO-LUMO gap
dc.titleTheoretical investigation of phenazine derivatives by using ab initio calculations
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu