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.authorid16624en_US
dc.authorid19467en_US
dc.contributor.authorGünay, Nergin
dc.contributor.authorKuzalic, Dilek
dc.date.accessioned2019-07-17T11:57:07Z
dc.date.available2019-07-17T11:57:07Z
dc.date.issued2015
dc.departmentİstanbul Beykent Üniversitesien_US
dc.description.abstractThe crystal structure determination of the methylated pyrazine-2-carbohydrazide derivative, namely Nmethyl-N 0 -(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 1H and 13C 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.doi10.12693/APhysPolA.127.701
dc.identifier.issn2146-5150
dc.identifier.scopus2-s2.0-84928540382en_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.urihttps://doi.org/10.12693/APhysPolA.127.701
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherPOLISH ACAD SCIENCES INST PHYSICStr_TR
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_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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