The Local Hard−Soft Acid−Base Principle:  A Critical Study

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DC Field	Value	Language
dc.contributor.author	Roy, Ram Kinkar	-
dc.date.accessioned	2021-10-12T11:39:53Z	-
dc.date.available	2021-10-12T11:39:53Z	-
dc.date.issued	1997	-
dc.identifier.uri	https://pubs.acs.org/doi/abs/10.1021/jp970431c	-
dc.identifier.uri	http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2760	-
dc.description.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.	en_US
dc.language.iso	en	en_US
dc.publisher	ACS	en_US
dc.subject	Chemistry	en_US
dc.subject	Cluster chemistry	en_US
dc.subject	Zeolites	en_US
dc.subject	Molecular interactions	en_US
dc.title	The Local Hard−Soft Acid−Base Principle: A Critical Study	en_US
dc.type	Article	en_US
Appears in Collections:	Department of Chemistry

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