The local hard-soft acid-base principle: a critical study

Krishnamurty, Sailaja ; Roy, Ram Kinkar ; Vetrivel, Rajappan ; Iwata, Suehiro ; Pal, Sourav (1997) The local hard-soft acid-base principle: a critical study Journal of Physical Chemistry A, 101 (39). pp. 7253-7257. ISSN 1089-5639

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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.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:25946
Deposited On:04 Dec 2010 10:54
Last Modified:05 Mar 2011 05:51

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