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

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.
Keywords: Fukui Function; Local Softness; Reactivity Indices; Reaction Mechanism; 1; 3- Dipolar Cycloadditions

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MDPI and ACS Style

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

AMA Style

Chandra AK, Nguyen MT. Use of Local Softness for the Interpretation of Reaction Mechanisms. International Journal of Molecular Sciences. 2002; 3(4):310-323.

Chicago/Turabian Style

Chandra, Asit K.; Nguyen, Minh T. 2002. "Use of Local Softness for the Interpretation of Reaction Mechanisms." Int. J. Mol. Sci. 3, no. 4: 310-323.

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