M Azari - Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran
Reza Ghiasi - Department of Chemistry, Faculty of science, East Tehran branch, Islamic Azad university, Qiam Dasht, Tehran, Iran
B Mirza - Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran

This study investigated the reaction of molybdenocene dichloride complex (Cp۲MoCl۲) as anticancer agent with thymine using mPW۱PW۹۱ functional. Five possible modes of the binding of thymine to MoCp۲۲+ 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.

Molybdenocene, thymine, Antitumor, conductor-like polarizable continuum model (C-PCM), Interaction region indicator (IRI), Energy Decomposition Analysis (EDA), Charge Decomposition Analysis (CDA)