Theoretical Study of Tautomeric Forms of Uracil and Their Interactions with Mg²⁺

Abstract

This bachelor thesis is focused on theoretical study of uracil tautomers and their interactions with bare and hydrated Mg2+ cation in the gas phase. The main aim was to find the most stable comlexes of Mg2+ ion with different uracil tautomers and compare their relative and interaction energies. A comparison with analogous Mg2+ complexes with thymine tautomers was also done and influence of the the metal ion hydration on the relative stability of the tautomers was evaluated.