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Experimental and Theoretical Characterization of 3-(3,5 Trichlorido(η6-P

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dc.authorscopusid8398877200
dc.authorscopusid56611616100
dc.authorscopusid6602553450
dc.authorscopusid7005334934
dc.authorwosidÖzdemir, Namık/J-6434-2015
dc.authorwosidÖzdemir, İsmail/Abi-5192-2020
dc.authorwosidGurbuz, Nevin/A-3069-2016
dc.authorwosidKaraca, Emine Özge/Aah-2535-2019
dc.contributor.authorOzdemir, N.
dc.contributor.authorKaraca, E. O.
dc.contributor.authorGurbuz, N.
dc.contributor.authorOzdemir, I.
dc.contributor.authorIDÖzdemir, Namık/0000-0003-3371-9874
dc.date.accessioned2025-12-11T01:07:52Z
dc.date.issued2023
dc.departmentOndokuz Mayıs Üniversitesien_US
dc.department-temp[Ozdemir, N.] Ondokuz Mayis Univ, Fac Educ, Dept Math & Sci Educ, Samsun, Turkiye; [Karaca, E. O.; Gurbuz, N.; Ozdemir, I.] Inonu Univ, Catalysis Res & Applicat Ctr, Malatya, Turkiye; [Gurbuz, N.; Ozdemir, I.] Inonu Univ, Fac Sci & Art, Dept Chem, Malatya, Turkiyeen_US
dc.descriptionÖzdemir, Namık/0000-0003-3371-9874;en_US
dc.description.abstractIn this study, the title compound was synthesized, and its structure was illuminated by X-ray diffraction, H-1 and C-13 NMR spectroscopy methods. X-ray study shows that the crystal structure is stabilized by intermolecular C-H & ctdot;Cl hydrogen bonds. Quantum mechanical approach was carried out to study the molecular structure, NMR spectra and stability of the compound by using Density Functional Theory (DFT) with HSEH1PBE functional and LanL2DZ basis set. Hirshfeld surface analysis was used as theoretical approach to assess driving force for crystal structure formation via the intermolecular interactions in the crystal lattice. In addition, chemical reactivity and kinetic stability of the molecule based on frontier molecular orbital analysis were investigated.en_US
dc.description.woscitationindexScience Citation Index Expanded
dc.identifier.doi10.1134/S0022476623110148
dc.identifier.endpage2177en_US
dc.identifier.issn0022-4766
dc.identifier.issn1573-8779
dc.identifier.issue11en_US
dc.identifier.scopus2-s2.0-85178211318
dc.identifier.scopusqualityQ4
dc.identifier.startpage2167en_US
dc.identifier.urihttps://doi.org/10.1134/S0022476623110148
dc.identifier.urihttps://hdl.handle.net/20.500.12712/41476
dc.identifier.volume64en_US
dc.identifier.wosWOS:001110710500015
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.subjectX-Ray Diffraction Analysisen_US
dc.subjectHirshfeld Surface Analysisen_US
dc.subjectSpectroscopyen_US
dc.subjectDFT Calculationen_US
dc.titleExperimental and Theoretical Characterization of 3-(3,5 Trichlorido(η6-Pen_US
dc.typeArticleen_US
dspace.entity.typePublication

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