A computational study of substitution reactions between the fluorobenzene cation and methanol in ion clusters
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The substitution reaction of fluorobenzene with methanol in ion clusters was studied using hybrid b31yp density functional theory and the 6-31+g* basis set. These substitution reactions had previously been determined, using a tandem mass spectrometer, to be dependent on the number of methanol molecules in the cluster where a minimum of two is needed for the reaction to proceed. Optimized geometries were found for different conformations of clusters with 1, 2, 4, and 5 methanol molecules. An investigative mechanistic study was then performed and the second methanol was determined to lower the activation energy of the reaction with a bridging hydrogen bond and subsequently act as a general acid/base catalyst within the cluster.