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Charge density in NiCl2.4H2O at 295 and 30 K.

Ptasiewicz-Bak1, Olovsson, McIntyre

  • 1Inorganic Chemistry, Ångström Laboratory, University of Uppsala, Box 538, S-751 21 Uppsala, Sweden.

Acta Crystallographica. Section B, Structural Science
|August 6, 2000
PubMed
Summary

This study determined charge distribution in nickel complexes using X-ray diffraction. Findings reveal how nickel

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Area of Science:

  • Crystallography
  • Solid-state chemistry
  • Quantum chemistry

Background:

  • Accurate charge distribution is crucial for understanding chemical bonding.
  • Multipole refinements provide detailed insights into electron density.
  • X-ray diffraction is a primary tool for determining crystal structures.

Purpose of the Study:

  • To determine the charge distribution within a Ni(H2O)4Cl2 complex.
  • To compare electron densities derived from X-ray and neutron diffraction data.
  • To investigate the influence of the nickel ion on water molecule coordination and charge distribution.

Main Methods:

  • Single-crystal X-ray diffraction at 30 K and 295 K.
  • Multipole refinement of charge density.
  • Calculation of individual and superimposed charge densities.

Main Results:

  • The nickel ion is octahedrally coordinated by four water molecules and two chloride ions.
  • Water molecules exhibit both tetrahedral and trigonal coordination to nickel.
  • Charge density analysis revealed specific excesses and deficiencies around the nickel ion and within water molecules.
  • Disordered hydrogen atom observed in one water molecule at 30 K.

Conclusions:

  • The study provides a detailed model of charge distribution in the Ni(H2O)4Cl2 complex.
  • Polarizing effects of the nickel ion significantly influence the electron density distribution in coordinated water molecules.
  • The crystalline environment impacts the observed charge density maxima around the nickel ion.

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