Methods for qualitative and quantitative analyses of resin-bound organic compounds are essential tools for chemistry development in solid-phase combinatorial and parallel syntheses. Here we discuss the use of gel-phase 19F NMR, the fluoride ion-selective electrode method, and spectrophotometry for monitoring solid-phase reactions. Our results indicate that the application of these diverse methods for analyzing the outcome of solid-phase combinatorial synthesis are sensitive and conclusive.

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The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the corresponding isomerization products are 1-buten-2-ol, 2-buten-2-ol, butanal or 1-buten-1-ol, methyl 1-propenyl ether, methyl allyl ether, and ethyl vinyl ether, respectively. Among them, there are three pathways through butylene oxide, indicating butylene oxide is an important intermediate product during butanone isomerization. The calculated vertical ionization energies of the reactant and its products are in a good agreement with the experimental values available. From the consideration for the relative energies of transition states and the number of high-energy barriers we infer that the reaction pathway butanone→1-buten-2-ol→2-buten-2-ol is the most competitive. The obtained results are informative for future studies on isomerization of ketone molecules.

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