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Int. J. Mol. Sci. 2002, 3(4), 310-323; doi:10.3390/i3040310

Use of Local Softness for the Interpretation of Reaction Mechanisms

1
National Institute of Advanced Industrial Science and Technology, AIST Tsukuba Central 5, Tsukuba 305-8565, Japan
2
Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium
*
Author to whom correspondence should be addressed.
Received: 22 December 2001 / Accepted: 13 February 2002 / Published: 25 April 2002
(This article belongs to the Special Issue Application of Density Functional Theory)
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Abstract

The application of reactivity parameters derived from density functional theory in a local sense, in particular the softness and Fukui function, to interpret and predict the mechanisms of various organic reactions has been discussed. Local softness is shown to be successful in determining the site-selectivity and regiochemistry and can be used as an alternative to the traditional frontier orbital theory. View Full-Text
Keywords: Fukui Function; Local Softness; Reactivity Indices; Reaction Mechanism; 1; 3- Dipolar Cycloadditions Fukui Function; Local Softness; Reactivity Indices; Reaction Mechanism; 1; 3- Dipolar Cycloadditions
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Chandra, A.K.; Nguyen, M.T. Use of Local Softness for the Interpretation of Reaction Mechanisms. Int. J. Mol. Sci. 2002, 3, 310-323.

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