Theoretical modeling and experimental studies on N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine

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dc.authoridErsahin, Ferda/0000-0003-3490-6786
dc.contributor.authorTanak, Hasan
dc.contributor.authorErsahin, Ferda
dc.contributor.authorKoysal, Yavuz
dc.contributor.authorAgar, Erbil
dc.contributor.authorIsik, Samil
dc.contributor.authorYavuz, Metin
dc.date.accessioned2025-03-23T19:44:33Z
dc.date.available2025-03-23T19:44:33Z
dc.date.issued2009
dc.departmentSinop Üniversitesi
dc.description.abstractThe Schiff base compound, N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine, has been -synthesized and characterized by IR, electronic spectroscopy, and X-ray single-crystal determination. Molecular geometry from X-ray experiment of the title compound in the ground state have been compared using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. Calculated results show that density functional theory (DFT) at B3LYP/6-31G(d) level can well reproduce the structure of the title compound. To investigate the solvent effect for the atomic charge distributions of the title compound, self-consistent reaction field theory with Onsager reaction field model was used. In addition, DFT calculations of the title compound, molecular electrostatic potential and thermodynamic properties were performed at B3LYP/6-31G(d) level of theory.
dc.description.sponsorshipResearch Centre of Ondokuz Mayis University [F-476]
dc.description.sponsorshipThis study was supported financially by the Research Centre of Ondokuz Mayis University (Project No: F-476).
dc.identifier.doi10.1007/s00894-009-0492-3
dc.identifier.endpage1290
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue10
dc.identifier.pmid19333628
dc.identifier.scopus2-s2.0-68949193000
dc.identifier.scopusqualityQ2
dc.identifier.startpage1281
dc.identifier.urihttps://doi.org/10.1007/s00894-009-0492-3
dc.identifier.urihttps://hdl.handle.net/11486/6966
dc.identifier.volume15
dc.identifier.wosWOS:000268790900014
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectDensity functional theory
dc.subjectHartree-Fock
dc.subjectElectronic absorption spectra
dc.subjectMolecular electrostatic potential
dc.subjectSchiff base
dc.subjectVibrational assignment
dc.titleTheoretical modeling and experimental studies on N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine
dc.typeArticle

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