4-(2-Methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile; synthesis, characterization, Hirshfeld surface analysis and chemical activity studies

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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.authorErsanli, Cem Cuneyt
dc.contributor.authorKantar, Gunay Kaya
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorSasmaz, Selami
dc.date.accessioned2025-03-23T19:34:46Z
dc.date.available2025-03-23T19:34:46Z
dc.date.issued2018
dc.departmentSinop Üniversitesi
dc.description.abstractThis work deals with experimental and theoretical study of the 4-(2-methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile (MPPP). The MPPP was synthesized and characterized by FT-IR and NMR, and X-ray single-crystal determination. Hirshfeld surface analysis revealed the nature of intermolecular contacts, the fingerprint plots and molecular surface contours provided the information about the percentage contribution and bond interactions. The structural data of the molecule in the ground state was calculated using the DFT employing B3LYP/6-311++G(d,p) basis set. The energetic behavior of the organic dye sensitizer MPPP in solvent media was examined. In addition, chemical activity, NLO, net charges by MPA & NPA, MEP and Fukui function analysis were investigated. Based on vibrational analysis, the thermodynamic properties were calculated at different temperatures and corresponding relations between the properties and temperature were obtained.
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.doi10.1080/15421406.2018.1528417
dc.identifier.endpage111
dc.identifier.issn1542-1406
dc.identifier.issn1563-5287
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85063916250
dc.identifier.scopusqualityQ4
dc.identifier.startpage88
dc.identifier.urihttps://doi.org/10.1080/15421406.2018.1528417
dc.identifier.urihttps://hdl.handle.net/11486/5730
dc.identifier.volume667
dc.identifier.wosWOS:000463627300008
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofMolecular Crystals and Liquid Crystals
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.subjectChemical Activity
dc.subjectFT-IR and NMR Spectroscopy
dc.title4-(2-Methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile; synthesis, characterization, Hirshfeld surface analysis and chemical activity studies
dc.typeArticle

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