Conferenciant: Prof. Diana Cheshmedzhieva, Department of Chemistry and Pharmacy, University of Sofia (Bulgaria)
Resum: The quantitative characterization of the reactivity of organic compounds in chemical interactions is of key importance. It emphasizes the conceptual link between the properties of reactants and their behaviour in chemical reactions and supports the notion of organic chemistry as a fully quantitative science. Theoretical computations and kinetic measurements are employed in investigating the reaction mechanism of several organic reactions and elucidating the factors governing their reactivity/selectivity. The application of various experimental and theoretically estimated indices were explored in order to characterize the reactivity of series of organic componds in different organic reactions and intermolecular interactions. The application of electrostatic potentials at nuclei (EPN) for several typical reactions is described. The performance of alternative reactivity descriptors, such as theoretical atomic charges, the Parr electrophilicity index, and the experimental Hammett constants, is considered as well. The electrostatic potential has been demonstrated to be an excellent reactivity index for the process of hydrogen bonding and is also recommended as an accurate local reactivity index in a series of organic reactions.
