Theoretical Investigation of N-Methyl-N?-(4-nitrobenzylidene) pyrazine-2-carbohydrazide: Conformational Study, NBO Analysis, Molecular Structure and NMR Spectra

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dc.contributor.authorGunay, N.
dc.contributor.authorTamer, O.
dc.contributor.authorKuzalic, D.
dc.contributor.authorAvci, D.
dc.contributor.authorAtalay, Y.
dc.date.accessioned2024-03-13T10:33:39Z
dc.date.available2024-03-13T10:33:39Z
dc.date.issued2015
dc.departmentİstanbul Beykent Üniversitesien_US
dc.description.abstractThe crystal structure determination of the methylated pyrazine-2-carbohydrazide derivative, namely N-methyl-N'-(4-nitrobenzylidene)pyrazine-2-carbohydrazide were optimized to obtain its molecular geometric structure and electronic structures at the Hartree-Fock and density functional theory levels (B3LYP) with 6-311G(d,p) and 6-311++G(d,p) basis sets, using Gaussian 09W programme. The H-1 and C-13 nuclear magnetic resonance chemical shifts of the title molecule were calculated by using the gauge independent atomic orbital, continuous set of gauge transformations and individual gauges for atoms in molecules methods and were also compared with experimental values. The electronic properties high occupied and low unoccupied molecular orbitals energies were calculated and analyzed. Potential energy surface scan, natural population analysis and Mulliken atomic charges were investigated using theoretical calculations. A detailed molecular picture and intermolecular interactions arising from hyperconjugative interactions and charge delocalization of the molecule were analyzed using natural bond orbital analysis.en_US
dc.identifier.endpage710en_US
dc.identifier.issn0587-4246
dc.identifier.issn1898-794X
dc.identifier.issue3en_US
dc.identifier.startpage701en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12662/4084
dc.identifier.volume127en_US
dc.identifier.wosWOS:000353573400008en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherPolish Acad Sciences Inst Physicsen_US
dc.relation.ispartofActa Physica Polonica Aen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.titleTheoretical Investigation of N-Methyl-N?-(4-nitrobenzylidene) pyrazine-2-carbohydrazide: Conformational Study, NBO Analysis, Molecular Structure and NMR Spectraen_US
dc.typeArticleen_US

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