Spectroscopic, Hirshfeld surface, X-ray diffraction methodologies and local & global chemical activity calculations of 5-(2-methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile

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dc.authoridKAYA KANTAR, GUNAY/0000-0002-0259-0417
dc.authoridSasmaz, Selami/0000-0001-5311-7550
dc.authoridERSANLI, CEM CUNEYT/0000-0002-8113-5091
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorErsanli, Cem Cuneyt
dc.contributor.authorKantar, Gunay Kaya
dc.contributor.authorSasmaz, Selami
dc.date.accessioned2025-03-23T19:39:36Z
dc.date.available2025-03-23T19:39:36Z
dc.date.issued2019
dc.departmentSinop Üniversitesi
dc.description.abstractThe new compound of 5-(2-Methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile was synthesized and structure was characterized by using XRD, FT-IR and NMR techniques. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-31 + G(d) basis set. Theoretical calculations help to obtaining detailed information about chemical activity, electrophilic/nucleophilic nature, molecular and chemical properties that can not be obtained by experimental ways. Accordingly, molecular electrostatic potential, hardness/softness parameters, net charges analyses were investigated to gain electrophilic/nucleophilic nature of molecule. Also, the electron density based local reactivity descriptors such as Fukui functions were discussed with regard to electrophilic/nucleophilic nature. The results from natural bond orbital analysis were analyzed interms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis. The dipole moment (mu) and polarizability (alpha), and first order hyperpolarizability (beta) of the molecule was reported and the results of these were given information about the material capability to generate non-linear effects (NLO). The interactions between the molecule with DNA bases such as adenine, cytosine, guanine, and thymine were investigated by using the ECT (electrophilicity-based charge transfer) method and Delta N (charge transfer). (C) 2018 Published by Elsevier B.V.
dc.description.sponsorshipSinop University Scientific Research Projects Coordination Unit [FEF-1901-15-01]
dc.description.sponsorshipThis work was supported by Sinop University Scientific Research Projects Coordination Unit. Project Number: FEF-1901-15-01, 2015. The authors acknowledge Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8-QUEST diffractometer. The authors acknowledge Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8-QUEST diffractometer. Special thanks to Assoc. Prof. Dr. Cihan Kantar for his worthy contributions during the synthesis process of title compound.
dc.identifier.doi10.1016/j.molstruc.2018.12.072
dc.identifier.endpage37
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85059596478
dc.identifier.scopusqualityQ1
dc.identifier.startpage25
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2018.12.072
dc.identifier.urihttps://hdl.handle.net/11486/6377
dc.identifier.volume1181
dc.identifier.wosWOS:000458612300005
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectXRD
dc.subjectHirshfeld surface analysis
dc.subjectDFT
dc.subjectChemical activity
dc.subjectECT
dc.titleSpectroscopic, Hirshfeld surface, X-ray diffraction methodologies and local & global chemical activity calculations of 5-(2-methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile
dc.typeArticle

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