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Abstract
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Numerous reactions between oligofunctional nucleophiles and electrophiles were investigated systematically. The course of the conversions that in many cases yield heterocycles is explained using molecular-orbital calculations with the semiempirical MNDO method. If the reaction considered is controlled thermodynamically, selective formation of the products may be explained with calculated heats of formation of potential products and intermediates. Concerning kinetic control, a simple model was elaborated basing on Fukui's perturbation theory that permits to describe reactivity of the relevant sites in a quantitative way. Furthermore, this model allows to estimate influence of the conditions — e.g., solvent — on reactivity by order of magnitude.