EXPERIMENTAL AND THEORETICAL CHARACTERIZATION OF 3-(3,5-DIMETHYLBENZYL)-1-METHYL-3,4,5,6-TETRAHYDROPYRIMIDINIUM TRICHLORIDO(?6-p-CYMENE)RUTHENATE(II)

Basit Öğe Kaydı
dc.authoridÖzdemir, Namık/0000-0003-3371-9874
dc.authoridGurbuz, Nevin/0000-0003-3201-3597
dc.authorwosidÖzdemir, Namık/J-6434-2015
dc.authorwosidGurbuz, Nevin/A-3069-2016
dc.contributor.authorOzdemir, N.
dc.contributor.authorKaraca, E. O.
dc.contributor.authorGurbuz, N.
dc.contributor.authorOzdemir, I.
dc.date.accessioned2024-08-04T20:54:53Z
dc.date.available2024-08-04T20:54:53Z
dc.date.issued2023
dc.departmentİnönü Üniversitesien_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.identifier.doi10.1134/S0022476623110148
dc.identifier.endpage2177en_US
dc.identifier.issn0022-4766
dc.identifier.issn1573-8779
dc.identifier.issue11en_US
dc.identifier.scopus2-s2.0-85178211318en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage2167en_US
dc.identifier.urihttps://doi.org/10.1134/S0022476623110148
dc.identifier.urihttps://hdl.handle.net/11616/101695
dc.identifier.volume64en_US
dc.identifier.wosWOS:001110710500015en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherPleiades Publishing Incen_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.subjectHirshfield surface analysisen_US
dc.subjectspectroscopyen_US
dc.subjectDFT calculation.en_US
dc.titleEXPERIMENTAL AND THEORETICAL CHARACTERIZATION OF 3-(3,5-DIMETHYLBENZYL)-1-METHYL-3,4,5,6-TETRAHYDROPYRIMIDINIUM TRICHLORIDO(?6-p-CYMENE)RUTHENATE(II)en_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu