The Local Hard−Soft Acid−Base Principle: A Critical Study
The Journal of Physical Chemistry A1997Vol. 101(39), pp. 7253–7257
Citations Over TimeTop 10% of 1997 papers
Abstract
The recently proposed local hard−soft acid−base principle characterizes the reactive centers of two systems on the basis of equal Fukui functions or/and equal local softnesses. We make a quantum chemical study of this principle using ab initio and density functional calculations in cases where the global softnesses of the reacting systems are different. We consider reactions of a dimer cluster model of faujasite X-type zeolite with the probe molecules CO, NH3, and H2O.
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