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The goal of the current project is to study complex formation reactions between Lewis acids and bases using quantum chemical and density functional theory calculations. Subgoals of the project are to find theoretical calculation methods for reliable estimation of Lewis basicity scales relative to different Lewis acids (e.g. H+, Li+, Na+, K+, Cs+, BF3, BH3, AlCl3, etc.) both in the gas phase and solution, which are accurate enough, not too demanding computationally, validated and calibrated for such modeling; critical testing of the generality and limits of the original HSAB concepts and its quantitative developments; theoretical modeling of the cooperative effects (distance and orientation of coordination sites, role of covalent, van der Waals, and electrostatic interactions, charge transfer) of complex formation between different Lewis acids and bases. |