DFT Calculations on the Molecular Structure, Vibrational and Chemical Shift Assignments of 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2, 4-Dihydro-3H-1,2,4-Triazole-3-Thione

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dc.contributor.authorAvci, Davut
dc.contributor.authorAtalay, Yusuf
dc.contributor.authorComert, Huseyin
dc.contributor.authorDincer, Muharrem
dc.date.accessioned2024-03-13T10:30:53Z
dc.date.available2024-03-13T10:30:53Z
dc.date.issued2011
dc.departmentİstanbul Beykent Üniversitesien_US
dc.description.abstractThe molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) H-1 and C-13 chemical shift values and several thermodynamic parameters of 4-allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione in the ground state were calculated using density functional methods (BLYP and B3LYP) with the 6-31G(d) basis set. The results of the optimized molecular structure are given and compared with experimentally obtained X-ray diffraction. The computed vibrational frequencies were used to determine the types of molecular motions associated with each of the experimental bands observed. Vibrational mode assignments of the title compound were carried out using a total energy distribution calculation. The calculated H-1 and C-13 chemical shift values are compared with the experimental values. The molecular frontier orbital energies of the title compound were calculated using the BLYP and B3LYP/6-31G( d) levels. The obtained data for the title compound provided its molecular structure, while the IR and NMR analyses provide a basis for the future design of efficient materials containing a 1,2,4-triazole core.en_US
dc.description.sponsorshipSakarya University [P.N: 2007.02.02.001-BAP]en_US
dc.description.sponsorshipWe would like to thank Sakarya University for financial support (P.N: 2007.02.02.001-BAP) and Massimo Malagoli for his assistance with the TED calculations.en_US
dc.identifier.doi10.1007/s13369-011-0059-3
dc.identifier.endpage620en_US
dc.identifier.issn2193-567X
dc.identifier.issn2191-4281
dc.identifier.issue4en_US
dc.identifier.scopus2-s2.0-79960151802en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage607en_US
dc.identifier.urihttps://doi.org/10.1007/s13369-011-0059-3
dc.identifier.urihttps://hdl.handle.net/20.500.12662/3589
dc.identifier.volume36en_US
dc.identifier.wosWOS:000294498400010en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringer Heidelbergen_US
dc.relation.ispartofArabian Journal For Science And Engineeringen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneen_US
dc.subjectDFTen_US
dc.subjectNMR-IR spectraen_US
dc.subjectHOMO-LUMO energyen_US
dc.titleDFT Calculations on the Molecular Structure, Vibrational and Chemical Shift Assignments of 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2, 4-Dihydro-3H-1,2,4-Triazole-3-Thioneen_US
dc.typeArticleen_US

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