DFT, FT-Raman, FTIR, NMR, and UV-Vis studies of a hetarylazo indole dye

Basit Öğe Kaydı
dc.contributor.authorCatikkas, Berna
dc.contributor.authorAktan, Ebru
dc.contributor.authorSeferoglu, Zeynel
dc.date.accessioned2024-09-18T20:26:42Z
dc.date.available2024-09-18T20:26:42Z
dc.date.issued2013
dc.departmentHatay Mustafa Kemal Üniversitesien_US
dc.description.abstractIn this study, computational calculations of 1,2-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]-1H-indole have been carried out using the Becke-3-LeeYangParr density functional methods with 6-311+G(d,p) basis set. The geometry optimization and fundamental frequencies of the most stable configuration have been calculated. The FTIR and FT-Raman spectra of the compound have been recorded and compared to the calculated frequency values. The total energy distribution of the fundamental modes has been obtained using scaled quantum mechanical program. The 1H NMR chemical shifts have been calculated using the gauge-independent atomic orbital approach. The theoretical electronic absorption spectra have been calculated using time-dependent density functional theory. The conductor-like screening solvation model has been applied to calculate the chemical shifts and maximum absorption wavelength values. The calculated values have been compared with the corresponding experimental results. (C) 2012 Wiley Periodicals, Inc.en_US
dc.identifier.doi10.1002/qua.24043
dc.identifier.endpage689en_US
dc.identifier.issn0020-7608
dc.identifier.issn1097-461X
dc.identifier.issue5en_US
dc.identifier.scopus2-s2.0-84873097808en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage683en_US
dc.identifier.urihttps://doi.org/10.1002/qua.24043
dc.identifier.urihttps://hdl.handle.net/20.500.12483/10493
dc.identifier.volume113en_US
dc.identifier.wosWOS:000314216800010en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherWileyen_US
dc.relation.ispartofInternational Journal of Quantum Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjecthetarylazo indole dyeen_US
dc.subjectDFTen_US
dc.subjectvibrational frequenciesen_US
dc.subjectSQMen_US
dc.subjectTD-DFTen_US
dc.subjectGIAOen_US
dc.titleDFT, FT-Raman, FTIR, NMR, and UV-Vis studies of a hetarylazo indole dyeen_US
dc.typeArticleen_US

Dosyalar

Orijinal paket
Listeleniyor 1 - 1 / 1
[ N/A ]
İsim:
Tam Metin / Full Text
Boyut:
912.42 KB
Biçim:
Adobe Portable Document Format
İndir

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu