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.authorIşıklan, Muhammed
dc.contributor.authorYıldırım, Erdem Kamil
dc.contributor.authorAtiş, Murat
dc.contributor.authorSonkaya, Ömer
dc.contributor.authorÇoşut, Bünyemin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T09:15:31Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T09:15:31Z
dc.date.issued2016
dc.departmentAksaray Teknik Bilimler Meslek Yüksekokulu
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.
dc.description.sponsorshipKirikkale University, Scientific Research Projects Coordination Unit [2012/14]
dc.description.sponsorshipThe authors gratefully acknowledge the financial support from the "Kirikkale University, Scientific Research Projects Coordination Unit" (grant No. 2012/14).
dc.identifier.doi10.1016/j.molstruc.2016.03.085
dc.identifier.endpage282en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
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/20.500.12451/4403
dc.identifier.volume1117en_US
dc.identifier.wosWOS:000376050700031
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherELSEVIER SCIENCE BV
dc.relation.ispartofJOURNAL OF MOLECULAR STRUCTURE
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectCyclophosphazene
dc.subjectSpirocyclophosphazene
dc.subjectDFT
dc.subjectNMR
dc.subjectSpectroscopy
dc.subjectCrystal Structure
dc.subjectLocal Softness
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]triazatriphosphinine
dc.typeArticle

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