Hexakis(4-phormylphenoxy)cyclotriphosphazene: X-ray and DFT-calculated structures
[ X ]
Tarih
2010
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Maik Nauka/Interperiodica/Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Anahtar Kelimeler
Cyclotriphosphazenes, Density
Kaynak
Crystallography Reports
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
55
Sayı
7
