The reaction between aluminium and dimethyl ether Comparative study of density functional theory and EPR results

Stationary points on the surface describing the reaction between aluminium and dimethyl ether (DME) have been located using density functional theory at the B3LYP level with a 6-31G(d,p) basis set. Hyperfine coupling constants (HFCC) of Al and the proton

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Bibliographic Details
Published inJournal of the Chemical Society. Faraday transactions Vol. 94; no. 6; pp. 777 - 782
Main Authors Fängström, Torbjörn, Kirrander, Adam, Eriksson, Leif A., Lunell, Sten
Format Journal Article
LanguageEnglish
Published 21.03.1998
Subjects
ELEMENTS
ELECTRON-SPIN-RESONANCE
COMPLEX
ENERGY
APPROXIMATION
MOLECULAR-ORBITAL METHODS
BONDS
EXCHANGE
GAUSSIAN-BASIS SETS
ATOM-ETHYLENE
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Summary:Stationary points on the surface describing the reaction between aluminium and dimethyl ether (DME) have been located using density functional theory at the B3LYP level with a 6-31G(d,p) basis set. Hyperfine coupling constants (HFCC) of Al and the proton
ISSN:0956-5000
1364-5455
DOI:10.1039/a706667h