Web Release Date: August 25,
A Connection between Empirical Bond Strength and the Localization of the Electron Density at the Bond Critical Points of the SiO Bonds in Silicates
Departments of Geosciences, Materials Science and Engineering, and Mathematics, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061
Department of Chemical Engineering, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061
W.W. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, PO Box 999, KB-96, Richland, Washington 99352
Received: June 28, 2004
In Final Form: August 11, 2004
Abstract:
The empirical bond strength of the SiO bond correlates with the value of the electron density at the bond critical point calculated for a large number of silicates and observed for the silica polymorphs stishovite and coesite. The greater the bond strength, the greater the localization of the electron density at the critical point, the shorter the bond, and the greater the covalent character of the bonded interaction. Bond strength and resonance bond number are considered to represent similar properties of the electronic structure of the bond.
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