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Theoretical investigation of the interaction of uracil and mono hydrated uracil – water complexes with alkali metals

Quantum chemistry calculations have been applied in order to explore the interaction of alkali metals with oxo groups of uracil. The optimised geometries, harmonic vibrational frequencies and the energies of uracil, metalated uracil, monohydrated uracil and monohydrated metalated uracil have been calculated. The calculations show that interaction of metals with uracil through O3 (UO3) is stronger than the interaction of metals with O1 (UO1). The presence of water stabilises the UO1, UO3 structures. In mono-hydrated uracil the stability of UO3W rather than UO1W is more than for non hydrated spices. Calculations show that after monohydration, the frequency shift of the stretching vibrations of N6-H is related to the atomic number of the metal.