Abstract
The main goal of this research was to compute activation energy barrier for the allowed by orbital symmetry rules simultaneous, conrotatory process of cyclobutene ring closure for a series of compounds that differ in position of substitution and number of fluorine atoms in the system, taking torquoselectivity theory into consideration.
We have made an attempt at evaluating the influence of vinylic fluorine substituent on geometrical parameters and thermodynamic stability of 3-vinylcoumarin and its fluorinated analogues.
It was find that fluorine influences the shape of transition state and perfluorination in vinyl group yields the lowest activation barrier and the most thermodynamically stable product.
