Title: Molecular mechanism of hydrogen release reactions: Topological analysis using the electron localization function
Authors: Gopakumar, G ×
Nguyen, Vinh Son
Nguyen, Minh Tho #
Issue Date: Jun-2007
Publisher: Elsevier Scientific Pub. Co.
Series Title: Journal of Molecular Structure. Theochem vol:811 issue:1-3 pages:77-89
Conference: date:Univ Louvain, Dept Chem, B-3001 Louvain, Belgium; Univ Educ, Fac Chem, Hanoi, Vietnam
Abstract: There is significant interest in the development of new materials for chemical hydrogen storage for the transportation sector. Electronic structure calculations using various methods, reveal that the borane molecule (BH3) could act as an efficient bifunctional acid-base catalyst in the H-2-elimination reactions of XHnYHn systems (X, Y = B, C, N). Such a catalyst is needed as the elimination of H-2 from isoelectronic ethane and borane amine compounds, proceeds with an energy barrier much higher than that of the A-B bond energy. The catalytic effect of BH3 has been probed by an analysis of the electronic densities of the transition structures using the atoms-in-molecules (AIM) and electron localization function (ELF) approaches. (c) 2007 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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