An exploration of theoretical and experimental electron density distributions and SiO bonded interactions for the silica polymorph coesite
Article Abstract:
A multiple representation of the experimental electron density distribution for the high-pressure silica polymorph coesite, using Hirshfeld-type radial functions, is prepared with single-crystal X-ray diffraction data recorded to a sin theta (sub max)/lambda value of 1.21 angstrom (sub -1) at 100 K. It is suggested that the value of the electron density at the bond critical point for a given bonded interaction is the reliable measure of bond type.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
User Contributions:
Comment about this article or add new information about this topic:
Model structures and electron density distributions for the silica polymorph coesite at pressure: an assessment of OO bonded interactions
Article Abstract:
The framework structure and the bond critical point (bcp) properties of the electron density distribution for the high-pressure silica polymorph coesite are outlined. It is found that the bcp properties of the model structure agree with those observed at ambient conditions to within ~10 percent, on average, with several of the properties observed to correlate with the observed SiO bond lengths, R(SiO).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
User Contributions:
Comment about this article or add new information about this topic:
Electron density distributions calculated for the nickel sulfides millerite, vaesite, and heazlewoodite and nickel metal: A case for the importance of Ni-Ni bond paths for electron transport
Article Abstract:
Bond paths and the bond critical point properties were calculated for the bonded interactions comprising the nickel sulfide minerals millerite, NiS, vaesite, NiS2 and haezelwoodite, Ni3S2 and Ni metal. The reduced net charges were observed on the Ni atoms in haezelwoodite and were related to its Ni-Ni metal bonded interactions and to greater covalent character of its bonds.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Monte Carlo simulation of total radial distribution functions for interlayer water in Li-, Na-, and K-montmorillonite hydrates
- Abstracts: Temperature effects in adsorption of a primitive model electrolyte in disordered quenched media: predictions of the replica OZ/HNC approximation
- Abstracts: Observation of the excited state of the primary electron donor chlorophyll (P700) and the ultrafast charge separation in the spinach photosystem I reaction center
- Abstracts: Electrochemistry of conductive polymers. 30. nanoscale measurements of doping distributions and current-voltage characteristics of electrochemically deposited polypyrrole films
- Abstracts: Intrinsic asymmetry, hysteresis, and conformational relaxation during redox switching in polypyrrole: a coulovoltametric study