Article ID Journal Published Year Pages File Type
5394515 Computational and Theoretical Chemistry 2012 7 Pages PDF
Abstract
► DFT method of calculation has been used in the thermal isomerization of 2-methyl-4,5-dihydrofuran in the gas phase. ► Kinetic and thermodynamic properties are calculated. ► The lower activation energy of the rate determining step favors the step-wise mechanism.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Quantum chemical calculations of the thermal isomerization of 2-methyl-4,5-dihydrofuran
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