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

Albayrak C., KOŞAR B., ODABAŞOĞLU M., Buyukgungor O.

CRYSTALLOGRAPHY REPORTS, vol.55, no.7, pp.1203-1206, 2010 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 55 Issue: 7
  • Publication Date: 2010
  • Doi Number: 10.1134/s1063774510070175
  • Journal Name: CRYSTALLOGRAPHY REPORTS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1203-1206
  • Ondokuz Mayıs University Affiliated: Yes

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-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.