Hexakis(4-phormylphenoxy)cyclotriphosphazene: X-ray and DFT-calculated structures |
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Authors: | Çiğdem Albayrak Başak Koşar Mustafa Odabaşoğlu Orhan Büyükgüngör |
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Affiliation: | 1.Faculty of Education,Sinop University,Sinop,Turkey;2.Chemical Technology Program,Pamukkale University,Denizli,Turkey;3.Faculty of Arts and Sciences,Ondokuz Mayis University,Samsun,Turkey |
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Abstract: | The 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-H…π 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. |
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