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Title: Use of DFT-based reactivity descriptors for rationalizing radical addition reactions: applicability and difficulties
Authors: Chandra, Asit K ×
Nguyen, Minh Tho #
Issue Date: 2007
Publisher: Royal Society of Chemistry
Series Title: Faraday Discussions vol:135 pages:191-201
Conference: date:NE Hill Univ, Dept Chem, Shillong 793022, Meghalaya, India; Univ Louvain, Dept Chem, B-3001 Heverlee, Belgium
Abstract: The use of density functional theory-based reactivity descriptors, including global ( hardness, electronegativity) and local (Fukui function, local softness) indices in rationalizing the reactivity and regioselectivity of radical addition reactions has been critically analyzed. We demonstrate that there is a severe inherent deficiency in the current way of de. ning the Fukui functions and local softness for radical attack parameters (f(0) and s(0)), and propose a (preliminary) alternative.
ISSN: 1359-6640
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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