Thermodynamic selectivity of multicenter chemical reactions. A statistical quantification of a widespread intuitive approach and its application to reactions of fullerenes

Publication date: Available online 6 June 2018 Source:Computational and Theoretical Chemistry Author(s): Denis Sh. Sabirov, Igor S. Shepelevich, Boris L. Tumanskii Currently, there are many ways to estimate the selectivity of chemical reactions but none of them has the universal character. Therefore, novel approaches are introduced and developed. In the present study, we quantify a comparison of thermodynamic parameters of alternative reaction modes and propose the corresponding equation for thermodynamic selectivity describing the set of the one-type parallel reactions. It is defined as the ratio of the average difference in the ΔH r (or ΔG r) values of the alternative reaction modes to the average ΔH r (or ΔG r) value of the set. The application of this approach to addition reactions of fullerenes demonstrates good agreement with the relevant experimental data and general chemical notions. Graphical abstract

Source: Computational and Theoretical Chemistry - June 7, 2018 Category: Chemistry Source Type: research