Hexakis(4-phormylphenoxy)cyclotriphosphazene: X-ray and DFT-calculated structures

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorAlbayrak, Cigdem
dc.contributor.authorKosar, Basak
dc.contributor.authorOdabasoglu, Mustafa
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:31:40Z
dc.date.available2025-03-23T19:31:40Z
dc.date.issued2010
dc.departmentSinop Üniversitesi
dc.description.abstractThe crystal structure of hexakis(4-phormylphenoxy)cyclotriphosphazene is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has C-HaEuro broken vertical bar pi interaction with phosphazene ring. The molecules in the unit cell are packed with Van der Waals and dipole-dipole interactions and the molecules are packed in zigzag shaped. Optimized molecular geometry is calculated with DFT at B3LYP/6-311G(d,p) level. The results from both experimental and theoretical calculations are compared in this study.
dc.identifier.doi10.1134/S1063774510070175
dc.identifier.endpage1206
dc.identifier.issn1063-7745
dc.identifier.issue7
dc.identifier.scopus2-s2.0-78649827225
dc.identifier.scopusqualityQ4
dc.identifier.startpage1203
dc.identifier.urihttps://doi.org/10.1134/S1063774510070175
dc.identifier.urihttps://hdl.handle.net/11486/5332
dc.identifier.volume55
dc.identifier.wosWOS:000284774700017
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherMaik Nauka/Interperiodica/Springer
dc.relation.ispartofCrystallography Reports
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectCyclotriphosphazenes
dc.subjectDensity
dc.titleHexakis(4-phormylphenoxy)cyclotriphosphazene: X-ray and DFT-calculated structures
dc.typeArticle

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