Computational Rationale for Molybdenocene-cytosine Binding

This study investigated the reaction of molybdenocene dichloride complex (Cp2MoCl2) as anticancer agent with cytosine using mPW1PW91 functional. Three possible modes of the binding of cytosine to MoCp22+ were considered. Energetic aspects revealed trend of stability of these isomers as: II > I > III. Energy decomposition analysis (EDA), extended transition state-natural orbitals for chemical valence (ETS-NOCV) and Quantum theory of atoms in molecules (QTAIM) analysis provided deep insights into the nature and the strength of the molybdenocene–cytosine binding. EDA computations indicated most significance interaction in I-isomer. Charge decomposition analysis (CDA) was used to illustrate the transfer of charge between two fragments and explored maximum charge transfer from cytosine to MoCp22+ fragment in I-isomer.