DFT Study on the influence of β-cyclodextrin as support in the interaction between a Pd4 cluster and chlorobenzene

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  • Presentation type: Apresentação de Pôster / Poster Communications
  • Track: Computational Chemistry
  • Keywords: Cyclodextrin; DFT; C-C bonding coupling reactions;

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  • 1 UNIVERSIDADE DO ESTADO DO RIO DE JANEIRO

DFT Study on the influence of β-cyclodextrin as support in the interaction between a Pd4 cluster and chlorobenzene

Verônica Lima

UNIVERSIDADE DO ESTADO DO RIO DE JANEIRO

Abstract

Recent studies have been shown that the employ of Pd nanoparticles on β-cyclodextrin (βCDs) leads an increase of the efficient these reactions, providing an environment friendly medium and with high catalytic activity.
One tetrahedral Pd4 cluster was approximated of the hydrophobic (HYPB) and hydrophilic (HYPL) regions of the βCD monomer.
The results of interaction energy show that Pd4 cluster interacts more strongly with the HYPB center than the HYPL moiety of βCD (–32.0 kcal mol–1 against –22.1 kcal mol–1).

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Author

Verônica Lima

Bom dia, Joacy! O cluster de paládio com 4 átomos com geometria tetraédrica foi utilizado apenas como ponto de partida para este estudo. Podendo-se ampliar os estudos posteriores para adicionar mais átomos de paládio e observar se há alguma alteração no efeito da interação no sistema catalítico. No momento, o foco está sendo apenas observar os efeitos de grupos substituintes na ciclodextrina mantendo-se o cluster de paládio com 4 átomos e estrutura tetraédrica.