Binding of thymine and Molybdenocene dichloride anticancer agent: A DFT investigation

This study investigated the reaction of molybdenocene dichloride complex (Cp2MoCl2) as anticancer agent with thymine using mPW1PW91 functional. Five possible modes of the binding of thymine to MoCp22+ were considered. Energetic stability of five isomers was compared in gas and aqueous phases. Also, the solvent effect on the dipole moment values of systems was illustrated. The solvent effect on these data were examined using conductor polarizable continuum model (C-PCM). Energy decomposition analysis (EDA), Interaction region indicator (IRI) and Quantum theory of atoms in molecules (QTAIM) analysis provided deep insights into the nature and the strength of the Molybdenocene–thymine binding. Charge decomposition analysis (CDA) was used to illustrate the transfer of charge between two fragments.