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Title: ON THE ENERGY BARRIER FOR 1,2-ELIMINATION OF METHANE FROM THE DIMETHYLOXONIUM CATION
Authors: Nguyen, Minh Tho ×
VANQUICKENBORNE, LG
BOUCHOUX, G #
Issue Date: 1993
Publisher: ELSEVIER SCIENCE BV
Series Title: International journal of mass spectrometry and ion processes vol:124 issue:3 pages:R11-R14
Conference: date:ECOLE POLYTECH,MECAN REACTIONELS LAB,F-91128 PALAISEAU,FRANCE
Abstract: Ab initio molecular orbital calculations were carried out to determine the activation energy of the methane loss from the dimethyloxonium cation. At the approximate MP4SDTQ/6-311 + + G(2df,2p) + ZPE level based on MP2/6-31G(d,p)-geometries, the energy barrier is calculated to be 267 +/- 15 kJ mol-1.
ISSN: 0168-1176
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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