https://www.selleckchem.com/pr....oducts/BAY-73-4506.h
Thermally promoted cycloaddition reactions of tropone-3,4-dimethylester and cyclopentadiene have been investigated using density functional theory calculations at the M06-2X level and the CBS-QB3 method. The reaction shares several characteristics with previously investigated cycloadditions involving unsubstituted tropone and cyclopentadiene, however substitution of the tropone component with methyl esters results in lower transition state free energy barriers, greater thermodynamic driving forces, and a significant increase in the