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Theoretical study of inclusion of a dinuclear platinum(II) complex in α, β, and γ‐cyclodextrins
Author(s) -
Paixão Nathália Magalhães,
Esteves Lucas Fagundes,
Anconi Cleber Paulo Andrada,
Nascimento Clebio Soares,
Almeida Wagner Batista De,
Santos Hélio Ferreira Dos,
Costa Luiz Antônio Sodré
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24271
Subject(s) - oniom , chemistry , stoichiometry , hydrogen bond , platinum , amine gas treating , inclusion (mineral) , molecular orbital , density functional theory , crystallography , molecule , computational chemistry , stereochemistry , organic chemistry , catalysis , mineralogy
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, host–guest orientation, and stoichiometry. The results indicate that the β‐CD is the most attractive host to form inclusion complex with bisPt, with Δ G 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.