Back to Features of PM6

Individual Molecules (Home)

4720 Zirconium(I) fluoride

(Previous)     (Back)     (Next)
     

  #           Species Formula
  4710 Zirconium tetra(dimethylamine)C8H24N4Zr
  4711 Zirconium tetra(diethylamine)C16H40N4Zr
  4712 Zr(II)(NH3)6H18N6Zr
  4713 Zr(II)(NH3)6 (Geo)H18N6Zr
  4714 Zirconium oxideOZr
  4715 Zirconium dioxideO2Zr
  4716 Zirconium tetraisopropoxideC12H28O4Zr
  4717 Zr(II)(H2O)6H12O6Zr
  4718 Zr(II)(H2O)6 (Geo)H12O6Zr
  4719 Zirconium fluorideFZr
  4720 Zirconium(I) fluoride FZr
  4721 Zirconium(I) fluoride (Geo)FZr
  4722 Zirconium difluorideF2Zr
  4723 Zr(IV)(Cp)2F2 (FDCPZR) (Geo)C10H10F2Zr
  4724 Zr(IV)(Cp)2F2 (FDCPZR)C10H10F2Zr
  4725 Zirconium(IV) oxide difluorideOF2Zr
  4726 Zirconium(IV) oxide difluoride (Geo)OF2Zr
  4727 Zirconium trifluorideF3Zr
  4728 Zirconium tetrafluorideF4Zr
  4729 Zirconium tetrafluoride (Geo)F4Zr
  4730 Zirconium hexafluoride, dianion (Geo)F6Zr



Dipole: 2.3 Debye,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
I.P.: 4.1 eV,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.

  

Zirconium(I) fluoride
 I=4.07 IR=PW91D D=2.275 DR=PW91D
 Zr         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.0000
  F         1.89639344 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0000