A gas phase electron diffraction study of the phosphonitrilic fluoride trimer
1971; Elsevier BV; Volume: 9; Issue: 4 Linguagem: Inglês
10.1016/0022-2860(71)87039-4
ISSN1872-8014
AutoresMichaël I. Davis, John Wesley Paul,
Tópico(s)Synthesis and characterization of novel inorganic/organometallic compounds
ResumoUsing MP2/cc-pVDZ treatment, the optimal conformations of cyclo-(NPH2)4 and cyclo-(CCH2)4 are investigated. Only C4v, D2d (with N atoms alternating above and below the four P atoms plane) and two different C2h stable cyclo-(NPH2)4 structures (the D2d one being the most stable) have been found. Only two different D2d and one C2h (with CH2 in the mirror plane) stable cyclo-(CCH2)4 structures (the C2h one being the most stable) have been found. The deviations of bond length characteristics from the D4h conformation are higher in the phosphazene than in its hydrocarbon analogue but the reverse relation is true for the bond angles. This is in agreement with the picture of two perpendicular π bonds in phosphazenes and only one in their hydrocarbon analogues. Topological analysis of electron density has confirmed this picture.
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