Title: Use of DFT-based reactivity descriptors for rationalizing radical reactions: A critical analysis
Authors: Nguyen, HMT
Peeters, Jozef
Nguyen, Minh Tho
Chandra, AK # ×
Issue Date: Jan-2004
Publisher: Amer chemical soc
Series Title: Journal of Physical Chemistry A vol:108 issue:3 pages:484-489
Abstract: Hydrogen abstraction by C2H, OH, CH3, CF3, C2H3, and C2H5 radicals from methane and propene and addition reactions of these radicals with substituted propenes have been investigated by using BHandHLYP/6-311G(d,p) level of theory. Transition states for all these reactions have been located. The reactivity of different radicals and substrates toward hydrogen abstraction and radical addition reactions has been critically analyzed by using density functional theory based reactivity descriptors, namely, local softness and electronegativity. The regiochemistry of the radical addition reaction has also been explained from the local softness values of the potential addition sites.
ISSN: 1089-5639
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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