Next Article in Journal / Special Issue
Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field: A Quantum Potential Approach
Previous Article in Journal / Special Issue
Chemical Reactivity as Described by Quantum Chemical Methods
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 and 2,*
Received: 22 December 2001; Accepted: 13 February 2002 / Published: 25 April 2002
(This article belongs to the Special Issue Application of Density Functional Theory)
Download PDF [120 KB, uploaded 19 June 2014]
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 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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Export to BibTeX |
EndNote


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.


Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert