A floating spherical gaussian orbital model of molecular structure. XII. Analysis of energy terms affecting the geometry of the water molecule

1973 ◽  
Vol 7 (1) ◽  
pp. 51-62 ◽  
Author(s):  
M. Afzal ◽  
A. A. Frost
1983 ◽  
Vol 61 (7) ◽  
pp. 1651-1658 ◽  
Author(s):  
Raymond M. Morrison ◽  
Robert C. Thompson ◽  
James Trotter

Reaction of aqueous solutions containing CO2+ or Ni2+ and PF6−, or AsF6− with excess 3-methylpyridine yields crystals of compounds of composition M(H2O)2(3mpy)6(EF6)2. Blue crystals of diaquohexakis(3-methylpyridine)nickel(II) hexafluorophosphate, C36H46F12NiN6O2P2, are monoclinic, a = 10.497(1), b = 20.074(3), c = 21.836(5) Å, β = 103.93(2)°, Z = 4, space group Cc. The structure was determined with MoKα CAD4 diffractometer data by direct methods, and refined by full-matrix least-squares procedures to R = 0.048 for 2723 reflections with I ≥ 3σ(I). The structure consists of {Ni(3mpy)4[(OH2)(3mpy)]2}2+ cations and PF6− anions. The cation contains a NiN4O2 chromophore with water molecules occupying trans positions of a distorted octahedron about nickel. One additional 3-methylpyridine molecule is H-bonded to each of the water molecules with [Formula: see text] distances of 2.717(11) and 2.719(11) Å. Weak interaction of each water molecule via its second hydrogen atom with a PF6− ion is indicated by the positioning of the anions. The [Formula: see text] distances are 2.958(11) and 2.959(11) Å. Two other complexes of this type, where M is Ni and E is As and where M is Co and E is P, are reported here and on the basis of spectroscopic and magnetic studies are assigned structures similar to the Ni/P complex.Decomposition of the aquo complexes under mild conditions yields compounds of composition M(3mpy)4(EF6)2. Ni(3mpy)4(PF6)2 is assigned a square planar structure with weakly interacting PF6−, anions in axial positions. Both Co(3mpy)4(EF6)2 complexes, where E is P or As, have tetrahedral [Co(3mpy)4]2+ cations and non-coordinated anions.


1990 ◽  
Vol 45 (7) ◽  
pp. 967-970 ◽  
Author(s):  
Thilo Ernst ◽  
Kurt Dehnicke ◽  
Helmut Goesmann ◽  
Dieter Fenske

The title compound has been prepared by the reaction of CrCl3 with 15-crown-5 in acetonitrile suspension in the presence of water. It forms violet crystals, which are sparingly soluble in acetonitrile; they were characterized by their IR spectrum as well as by an X-ray structure determination. Space group P21/c, Z = 4, 2902 observed unique reflexions, R = 0.029. Lattice dimensions at —70 °C: a = 1018.8(5), b = 780.0(4), c = 2097.1(10) pm, β = 93.21(3)°. [CrCl3(H2O)(15-crown-5)] has a molecular structure, in which the chromium atom is coordinated by three chlorine atoms, by the oxygen atom of the water molecule, and by two oxygen atoms of the crown ether molecule in a distorted octahedral fashion.


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