THEORETICAL MOLECULAR STRUCTURE, VIBRATIONAL FREQUENCIES AND NMR INVESTIGATIONS OF 2-[(1E)-2-AZA-2-(5-METHYL(2-PYRIDYL)ETHENYL)]-4-BROMOBENZEN-1-OL

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dc.contributor.authorBilge, Metin
dc.contributor.authorBircan, Hasan
dc.contributor.authorAlver, Ozgur
dc.contributor.authorParlak, Cemal
dc.date.accessioned2019-10-27T21:33:45Z
dc.date.available2019-10-27T21:33:45Z
dc.date.issued2012
dc.departmentEge Üniversitesien_US
dc.description.abstractThe normal mode frequencies and corresponding vibrational assignments, H-1 and C-13 NMR chemical shifts and structural parameters (bond lengths, bond and dihedral angles) of 2-[(1E)-2-aza-2-(5-methyl(2-pyridyl)ethenyl)]-4-bromobenzen-1-ol (2mpe-4bb) Schiff base compound have been theoretically examined by means of Hartree-Fock (HF) and Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-31G(d) and 6-311++G(d,p) basis sets. Furthermore, reliable vibrational assignments have made on the basis of potential energy distribution (PED) calculated and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 2mpe-4bb have been predicted. Theoretical results have been successfully compared with available experimental data in the literature. Regarding the calculations, 2mpe-4bb prefers enol-imine form and DFT method is superior to HF approach except for predicting bond lengths.en_US
dc.identifier.doi10.4314/bcse.v26i2.11
dc.identifier.endpage285en_US
dc.identifier.issn1011-3924
dc.identifier.issn1726-801X
dc.identifier.issn1011-3924en_US
dc.identifier.issn1726-801Xen_US
dc.identifier.issue2en_US
dc.identifier.startpage279en_US
dc.identifier.urihttps://doi.org/10.4314/bcse.v26i2.11
dc.identifier.urihttps://hdl.handle.net/11454/45378
dc.identifier.volume26en_US
dc.identifier.wosWOS:000314400500011en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherChem Soc Ethiopiaen_US
dc.relation.ispartofBulletin of the Chemical Society of Ethiopiaen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectSchiff basesen_US
dc.subjectNormal mode frequenciesen_US
dc.subjectHFen_US
dc.subjectDFTen_US
dc.subjectNMRen_US
dc.titleTHEORETICAL MOLECULAR STRUCTURE, VIBRATIONAL FREQUENCIES AND NMR INVESTIGATIONS OF 2-[(1E)-2-AZA-2-(5-METHYL(2-PYRIDYL)ETHENYL)]-4-BROMOBENZEN-1-OLen_US
dc.typeArticleen_US

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