THEORETICAL STUDY OF THE INTERACTION BETWEEN URACIL AND NITROSAMINE IN THE PRESENCE OF WATER

The structure, stability and proton transfer in H-bonded complexes formed from interaction between uracil and NH2NO In the presence of water have been investigated using B3LYP method at 6-311++G (2d, 2p) and 6-311++G (2df, 2pd) basis set levels. Optimized complexes have cyclic structures with four H-bonds involved in the interaction. Binding energies (BE) of the UN complexes including the BSSE and ZPE corrections are calculate. The binding energies range from -103/455 to -49/664 kJ mol-1 at B3LYP/6-311++G (2d, 2p) and from -134/707 to -80/529 kJ mol-1 at B3LYP/6-311++G (2df, 2pd) level.