Title: Quantum chemical study of hydrogen abstraction reactions of the ethynyl radical with hydrogen compounds (C2H+HX)
Authors: Nguyen, HMT ×
Chandra, AK
Carl, Shaun
Nguyen, Minh Tho #
Issue Date: Nov-2005
Publisher: Elsevier Scientific Pub. Co.
Series Title: Journal of Molecular Structure. Theochem vol:732 issue:1-3 pages:219-224
Conference: date:NE Hill Univ, Dept Chem, Shillong 793022, Meghalaya, India; Univ Louvain, Dept Chem, B-3001 Heverlee, Belgium
Abstract: We have theoretically investigated the hydrogen abstraction reactions of ethynyl radical with simple hydrogen compounds, C2H+HX, using quantum chemical computations. Computations have been performed using the density functional theory with the recently proposed MPW 1K functional and the 6-311 + +G(3df,2p) basis set. An analysis of the resulting energy barriers for hydrogen abstraction reactions has been carried out using the bond dissociation energy of the breaking X-H bond and DFT-based reactivity parameters to rationalize the reaction behavior. (c) 2005 Elsevier B.V. All rights reserved.
ISSN: 0166-1280
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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