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 mocp2 2+ 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 mocp2 2+ fragment in i-isomer.