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Synthesis, Structural Study, Spectral Investigations, Hirshfeld Surface Analysis, and DFT Calculations of (E)-1 (BAMTP)

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dc.authorscopusid57225050537
dc.authorscopusid56152018700
dc.authorscopusid58317619700
dc.authorscopusid57189377184
dc.authorscopusid57201620841
dc.authorwosidDege, Necmi/B-2545-2016
dc.authorwosidFaizi, Serajul/M-1926-2013
dc.authorwosidKarataş, Halis/Grr-1887-2022
dc.authorwosidN, Dege/B-2545-2016
dc.authorwosidPoyraz, Emine Berrin/Mah-4038-2025
dc.contributor.authorKaratas, H.
dc.contributor.authorFaizi, M. S. H.
dc.contributor.authorPoyraz, E. B.
dc.contributor.authorKokbudak, Z.
dc.contributor.authorDege, N.
dc.contributor.authorIDKarataş, Halis/0000-0001-5473-5588
dc.contributor.authorIDN, Dege/0000-0003-0660-4721
dc.date.accessioned2025-12-11T01:19:44Z
dc.date.issued2025
dc.departmentOndokuz Mayıs Üniversitesien_US
dc.department-temp[Karatas, H.; Kokbudak, Z.] Erciyes Univ, Sci Fac, Dept Chem, Kayseri, Turkiye; [Faizi, M. S. H.] BRA Bihar Univ, Langat Singh Coll, PG Dept Chem, Muzaffarpur, Bihar, India; [Poyraz, E. B.; Dege, N.] Ondokuz Mayis Univ, Fac Sci, Dept Phys, Atakum, Samsun, Turkiyeen_US
dc.descriptionKarataş, Halis/0000-0001-5473-5588; N, Dege/0000-0003-0660-4721;en_US
dc.description.abstractIn this work, a novel pyrimidine derivative, (E)-1-(2-bromobenzylideneamino)-5-(4-methylbenzoyl)-4-p-tolylpyrimidin-2(1H)-one (BAMTP) is synthesized from 1-amino-5-(4-methylbenzoyl)-4-p-tolylpyrimidin-2(1H)-one and 2-bromobenzaldehyde in ethanol. The crystal structures of the BAMTP are solved by single-crystal diffraction data (SCXRD). The crystal packing behavior and intermolecular interactions are examined using Hirshfeld surface analysis, 2D fingerprint plots, and an energy framework. The spectral characteristics of BAMTP are investigated and compared with DFT results. HOMO-LUMO and NBO energies, and molecular electrostatic potential surface are studied.en_US
dc.description.woscitationindexScience Citation Index Expanded
dc.identifier.doi10.1134/S0022476625050166
dc.identifier.endpage1050en_US
dc.identifier.issn0022-4766
dc.identifier.issn1573-8779
dc.identifier.issue5en_US
dc.identifier.scopus2-s2.0-105007023773
dc.identifier.scopusqualityQ4
dc.identifier.startpage1035en_US
dc.identifier.urihttps://doi.org/10.1134/S0022476625050166
dc.identifier.urihttps://hdl.handle.net/20.500.12712/42920
dc.identifier.volume66en_US
dc.identifier.wosWOS:001501339500016
dc.identifier.wosqualityQ4
dc.language.isoenen_US
dc.publisherPleiades Publishing Ltden_US
dc.relation.ispartofJournal of Structural Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectPyrimidin-2(1H)-Oneen_US
dc.subjectSpectralen_US
dc.subjectCrystal Structureen_US
dc.subjectEnergy Frameworken_US
dc.subjectDFTen_US
dc.titleSynthesis, Structural Study, Spectral Investigations, Hirshfeld Surface Analysis, and DFT Calculations of (E)-1 (BAMTP)en_US
dc.typeArticleen_US
dspace.entity.typePublication

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