Publication:
Synthesis, Spectral Analysis, Structural Elucidation and Quantum Chemical Studies of (E)-Methyl

Simple item page
dc.authorscopusid59454563700
dc.authorscopusid6507138502
dc.authorscopusid7003481570
dc.authorscopusid36039473500
dc.contributor.authorŞahin, Z.S.
dc.contributor.authorŞenöz, H.
dc.contributor.authorTezcan, H.
dc.contributor.authorBüyuk̈güngör, O.
dc.date.accessioned2020-06-21T13:46:43Z
dc.date.available2020-06-21T13:46:43Z
dc.date.issued2015
dc.departmentOndokuz Mayıs Üniversitesien_US
dc.department-temp[Şahin] Zarife Sibel, Department of Energy Systems Engineering, Sinop Üniversitesi, Sinop, Turkey; [Şenöz] Hülya, Department of Chemistry, Hacettepe Üniversitesi, Ankara, Turkey; [Tezcan] Habibe, Department of Chemistry, Gazi Üniversitesi, Ankara, Ankara, Turkey; [Büyuk̈güngör] Orhan, Department of Physics, Ondokuz Mayis University Faculty of Science and Arts, Samsun, Turkeyen_US
dc.description.abstractThe title compound, (E)-methyl-4-[(2-phenylhydrazono)methyl]benzoate, (I), (C<inf>15</inf>H<inf>14</inf>N<inf>2</inf>O<inf>2</inf>), has been synthesized by condensation reaction of methyl-4-formylbenzoate and phenylhydrazine. The compound has been characterized by elemental analysis, IR, 1H NMR, 13C NMR, UV-Vis spectroscopies and single crystal X-ray diffraction techniques. Optimized molecular structure, harmonic vibrational frequencies, 1H and 13C NMR chemical shifts have been investigated by B3LYP/6-31G(d,p) method using density functional theory (DFT). Global chemical reactivity descriptors, natural population analysis (NPA), thermodynamic and non-linear optical (NLO) properties have also been studied. The energetic behavior of the compound has been examined in solvent media using the integral equation formalism polarizable continuum model (IEF-PCM). © 2015 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2015.02.032
dc.identifier.endpage100en_US
dc.identifier.issn1386-1425
dc.identifier.pmid25721779
dc.identifier.scopus2-s2.0-84923335090
dc.identifier.scopusqualityQ1
dc.identifier.startpage91en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2015.02.032
dc.identifier.volume143en_US
dc.identifier.wosWOS:000352661200011
dc.identifier.wosqualityQ1
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopyen_US
dc.relation.journalSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCondensation Reactionsen_US
dc.subjectDFTen_US
dc.subjectHydrazoneen_US
dc.subjectNon-Linear Opticen_US
dc.subjectX-Rayen_US
dc.titleSynthesis, Spectral Analysis, Structural Elucidation and Quantum Chemical Studies of (E)-Methylen_US
dc.typeArticleen_US
dspace.entity.typePublication

Files

Collections

Scopus İndeksli Yayınlar Koleksiyonu
PubMed İndeksli Yayınlar Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu