Theoretical study of inclusion of a dinuclear platinum(II) complex in α, β, and γ‐cyclodextrins

Abstract

AbstractThis study has focus on inclusion compounds formed by native cyclodextrins (CD) and dinuclear platinum(II) complex (bisPt), investigated by density functional theory and hybrid our own N‐layered integrated molecular orbital and molecular mechanics (ONIOM) approaches. The main goal here is to get insights on the molecular features governing the stability of bisPt@CD inclusion complexes, accounting for cavity size, host–guest orientation, and stoichiometry. The results indicate that the β‐CD is the most attractive host to form inclusion complex with bisPt, with ΔG found negative for the six orientations tested (A–F), ranging from −3.69 to −20.08 kcal mol−1 (ONIOM values). Besides the favorable size/shape relationship for bisPt@β‐CD complex, the higher stability is also due the hydrogen bonds between the bisPt amine groups and the β‐CD oxygen atoms. © 2012 Wiley Periodicals, Inc.