Guanidine Complexes of Platinum: A Theoretical Study

摘要: We have studied theoretically the complexes of model N-phenylguanidine/ium derivatives with PtCl3– and PtCl2 in different coordinating modes (mono- bidentate) N atoms guanidine/ium moiety using B3LYP/6-31+G** LANL2DZ mixed basis set. This will aid understanding complexation between platinum guanidine or guanidinium order to design dual anticancer agents that combine a guanidine-based DNA minor groove binder cisplatin-like moiety. Calculated interaction relative energies, analysis electron density, examination orbital interactions indicate most stable type complex is monodentate established through one NH2 groups. Next, we optimized structure three bis-guanidinium diaromatic systems developed our group as binders their PtCl3–, finding formation Pt these binde...