Substituting　the　ligands　of　cisplatin　is　recognized　as　a　significant　strategy　to　create　new　platinum-based　antitumor　drugs.　In　this　study,　the　mono-substituent　effect　of　three　typical　superhalogens,　namely　Al13,　BO2,　and　BF4,　on　the　structure,　electronic　properties,　and　chemical　reactivity　of　cisplatin　has　been　investigated　with　the　assistance　of　density　functional　theory　(DFT).　The　mono-substitution　of　superhalogens　for　one　chlorine　ligand　of　cisplatin　results　in　the　formation　of　a　weakly　polar　covalent　bond　in　Pt-Al13　and　the　strong　polar　covalent　bonds　in　Pt-BO2　and　Pt-BF4.　Interestingly,　the　energy　barriers　for　the　hydrolysis　of　superhalogen　ligands　of　Pt-BO2　and　Pt-BF4　are　lower　than　that　for　the　hydrolysis　of　Cl　ligand　of　cisplatin,　suggesting　that　these　two　derivatives　may　have　enhanced　biological　activity.　Thereby,　this　study　provides　a　superhalogen-substituent　strategy　to　develop　analogues　of　cisplatin　with　improved　anticancer　activity　from　a　theoretical　point　of　view.