Density Functional Theory Study on the Identification of Pd(Me-Xanthate)(2)

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dc.authorid0000-0002-9250-0293en_US
dc.authorid0000-0002-5177-3703en_US
dc.authorid0000-0002-9190-4800en_US
dc.authorid0000-0001-8168-3242
dc.contributor.authorKoca, Murat
dc.contributor.authorYıldırım, Gürcan
dc.contributor.authorKırılmış, C.
dc.contributor.authorKaraboğa, Fırat
dc.date.accessioned2021-06-23T19:29:30Z
dc.date.available2021-06-23T19:29:30Z
dc.date.issued2012
dc.departmentBAİBÜ, Fen Edebiyat Fakültesi, Fizik Bölümüen_US
dc.description.abstractThis study dealing with the identification of a title compound, Pd(Me-Xanthate)(2), by means of quantum chemical calculations is composed of two parts: experiment and theoretical. For the first part, the molecule was synthesized and a Fourier transformation-infrared spectra (in the region 400-4,000 cm(-1)) was experimentally performed. For second part, the most optimized geometry of the molecule was determined and the optimized molecular structures, vibrational frequencies, corresponding vibrational assignments and Ultraviolet-visible spectra of the molecule in the ground state were evaluated using density functional theory with the standard BPV86 /3-21G method and basis set combination for the first time. The bond lengths and angles obtained were compared with experimental evidences. Comparisons of theoretical and experimental data exhibit good correlation. Moreover, the obtained vibration frequencies were compared with available experimental results and scaling factors between experimental results and theoretical data were calculated to be between 0.84 and 0.97. In addition, not only were frontier molecular orbitals (FMO) and molecular electrostatic potential (MEP) simulated but also the transition state and energy band gap were investigated. Infrared intensities and Raman activities were also reported for the molecule.en_US
dc.identifier.doi10.1007/s13369-012-0251-0
dc.identifier.endpage1291en_US
dc.identifier.issn2193-567X
dc.identifier.issn2191-4281
dc.identifier.issue5en_US
dc.identifier.scopus2-s2.0-84864083285en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage1283en_US
dc.identifier.urihttps://doi.org/10.1007/s13369-012-0251-0
dc.identifier.urihttps://hdl.handle.net/20.500.12491/7181
dc.identifier.volume37en_US
dc.identifier.wosWOS:000305978300009en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorYıldırım, Gürcan
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.subjectPd(Me-Xanthate)(2)en_US
dc.subjectDFTen_US
dc.subjectUV-vis Spectraen_US
dc.subjectFMOen_US
dc.subjectMEPen_US
dc.titleDensity Functional Theory Study on the Identification of Pd(Me-Xanthate)(2)en_US
dc.typeArticleen_US

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