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

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-{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.
Authors:
;  [1] ;  [2] ;  [3]
  1. Sinop University, Faculty of Education (Turkey)
  2. Pamukkale University, Chemical Technology Program (Turkey)
  3. Ondokuz Mayis University, Faculty of Arts and Sciences (Turkey)
Publication Date:
OSTI Identifier:
22054044
Resource Type:
Journal Article
Resource Relation:
Journal Name: Crystallography Reports; Journal Volume: 55; Journal Issue: 7; Other Information: Copyright (c) 2010 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; DIPOLES; INTERACTIONS; MOLECULAR STRUCTURE; VAN DER WAALS FORCES; X RADIATION; X-RAY DIFFRACTION