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| - Isomerization of 2,3-Dihydrofuran and 5-Methyl-2,3-dihydrofuran: Quantum Chemical andKinetics Calculations
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| - Density functional theory calculations were carried out to evaluate the potential energy surfaces of theunimolecular isomerizations of 2,3-dihydrofuran and 5-methyl-2,3-dihydrofuran and the interisomerizationbetween the isomerization products. Equilibrium and transition state structures were optimized by the Lee−Yang−Parr correlation functional approximation (B3LYP) using the Dunning correlation consistent polarizeddouble ξ basis set. Energy values at critical points were calculated at the QCISD(T) level of the theory.Isomerization rate constants were calculated using transition state theory and were compared with theexperimental results. The agreement between the calculated and the experimental rate constants are in mostcases very good.
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