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The Influence of Fluorine Substitution on Diels-Alder Reaction of 3-Vinylcoumarin and Ethylene

Koroniak H., Pasikowska M., Fiedorow P.

Polish Journal of Chemistry

2003

Vol. 77 / nr 11

1523-1528

Density Functional Theory (DFT) has been applied to study the concerted mechanism of the Diels-Alder reaction between 3-vinylcoumarin and ethylene, as well as their fluorinated analogues. The main goal was to establish the fluorine influence on reactivity and structure of transition state (TS) and predict the reaction path. Computations were performed at the B3LYP/6-31G* level, which allowed to optimise the structure of reactants and products.