Structural and computational characterization of 4 ',4 ',6 ',6 '-tetrachloro-3-(2-methoxyethyl)-3H,4H-spiro-1,3,2-benzoxaza phosphinine-2,2 '-[1,3,5,2,4,6]triazatriphosphinine

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dc.contributor.authorIsiklan, Muhammet
dc.contributor.authorYildirim, Erdem Kamil
dc.contributor.authorAtis, Murat
dc.contributor.authorSonkaya, Omer
dc.contributor.authorCosut, Bunyemin
dc.date.accessioned2020-06-25T18:16:19Z
dc.date.available2020-06-25T18:16:19Z
dc.date.issued2016
dc.departmentKırıkkale Üniversitesi
dc.descriptionCOSUT, Bunyemin/0000-0001-6530-0205
dc.description.abstractIn this study a new monospirocyclic phosphazene derivative, 4',4',6',6'-tetrachloro-3-(2-methoxyethyl)3H,4H-spiro [1,3,2-benzoxazaphosphinine-2,2'- [1,3,5,2,4,6] triazatriphosphinine] (SP1) was synthesized from the reaction of hexachlorocyclotriphosphazene (N3P3CI6) with N/0 donor-type, 2-{[(2-Metoxyethyl) amino]methylphenol. The structural investigations of the compound were verified by elemental analyses, MS, FFIR, 1H, 13C, 11 --P NMR spectroscopy and the single crystal X-ray diffraction analysis. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional method (DFT) using 6-311++G (d, p) basis set. The complete assignments of all vibrational modes were performed on the basis of the total energy distributions (TED). Isotropic chemical shifts (31P, 1H and 13C NMR) were calculated using the gauge-invariant atomic orbital (GIAO) method. Theoretical calculations of bond parameters, harmonic vibration frequencies and nuclear magnetic resonance are in good agreement with experimental results. The electrophilic and nucleophilic attack centers in SP1 were predicted with the local softness values (sit, and si) of individual atoms and it is confirmed that P atoms of the PCl2 groups are nucleophilic attack centers. (C) 2016 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipKirikkale University, Scientific Research Projects Coordination UnitKirikkale University [2012/14]en_US
dc.description.sponsorshipThe authors gratefully acknowledge the financial support from the "Kirikkale University, Scientific Research Projects Coordination Unit" (grant No. 2012/14).en_US
dc.identifier.citationclosedAccessen_US
dc.identifier.doi10.1016/j.molstruc.2016.03.085
dc.identifier.endpage282en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84961989756
dc.identifier.scopusqualityQ1
dc.identifier.startpage276en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2016.03.085
dc.identifier.urihttps://hdl.handle.net/20.500.12587/6490
dc.identifier.volume1117en_US
dc.identifier.wosWOS:000376050700031
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevieren_US
dc.relation.ispartofJournal Of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCyclophosphazeneen_US
dc.subjectSpirocyclophosphazeneen_US
dc.subjectDFTen_US
dc.subjectNMRen_US
dc.subjectSpectroscopyen_US
dc.subjectCrystal structureen_US
dc.subjectLocal softnessen_US
dc.titleStructural and computational characterization of 4 ',4 ',6 ',6 '-tetrachloro-3-(2-methoxyethyl)-3H,4H-spiro-1,3,2-benzoxaza phosphinine-2,2 '-[1,3,5,2,4,6]triazatriphosphinineen_US
dc.typeArticle

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Structural and computational characterization of 4 ',4 ',6 ',6 '-tetrachloro-3-(2-methoxyethyl)-3H,4H-spiro-1,3,2-benzoxaza phosphinine-2,2 '-[1,3,5,2,4,6]triazatriphosphinine.pdf
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