فهرست نشریات علمی دسترسی آزاد ایران

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.