AIM and NBO analyses of cation–thymine interaction

Interaction of the most stable thymine tautomer base (T1) with Li(+), Na(+), K(+), Be(2+) and Mg(2+)was studied to explore the interaction energy (IE) of thymine with cations. All the studiedcomplexes have been optimized at the B3LYP/6-311++G** level of theory in gas phase. The moststable complexes are formed in the location of the O4 atom (T1 Mn+(II). The topological propertiesof the electron density distributions for O-M bonds have been analyzed in terms of the Bader theoryof atoms in molecules (AIM). Natural population analysis data, the electron density and Laplacianproperties, as well as, Mulliken charges have been used to evaluate the cation bonding interactions.The calculated electron density properties for T1M(n+) show that O-M bonds have closed shell andnoncovalent interactions.

کلیدواژه ها:

thymine ، Charge transfer ، interaction energy ، AIM ، NBO