Theoretical Study Of Inclusion Of A Dinuclear Platinum(Ii) Complex In A, Ss, And ?-Cyclodextrins

This 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, hostguest orientation, and stoichiometry. The results indicate that the beta-CD is the most attractive host to form inclusion complex with bisPt, with ?G found negative for the six orientations tested (AF), ranging from -3.69 to -20.08 kcal mol-1 (ONIOM values). Besides the favorable size/shape relationship for bisPt@beta-CD complex, the higher stability is also due the hydrogen bonds between the bisPt amine groups and the beta-CD oxygen atoms. (C) 2012 Wiley Periodicals, Inc.