Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model.
Journal article

Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model.

  • Gamboa-Carballo JJ Instituto Superior de Tecnologías y Ciencias Aplicadas, Universidad de La Habana, Avenida Salvador Allende 1110, La Habana CP 10600, Cuba.
  • Ferino-Pérez A Instituto Superior de Tecnologías y Ciencias Aplicadas, Universidad de La Habana, Avenida Salvador Allende 1110, La Habana CP 10600, Cuba.
  • Rana VK Laboratory of Inorganic Chemistry, Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 1, Zurich CH-8093, Switzerland.
  • Levalois-Grützmacher J Laboratory of Inorganic Chemistry, Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 1, Zurich CH-8093, Switzerland.
  • Gaspard S Laboratoire COVACHIM M2E, Université des Antilles, Fouillole, Pointe-à-Pitre 97157, Guadeloupe, France.
  • Montero-Cabrera LA Facultad de Química, Universidad de La Habana, Zapata s/n, Plaza, La Habana CP 10400, Cuba.
  • Jáuregui-Haza UJ Instituto Superior de Tecnologías y Ciencias Aplicadas, Universidad de La Habana, Avenida Salvador Allende 1110, La Habana CP 10600, Cuba.
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  • 2020-02-28
Published in:
  • Journal of chemical information and modeling. - 2020
English The aim of this work is to describe the molecular inclusion of chlordecone with α-, β-, and γ-cyclodextrin in aqueous solution using quantum mechanics. The guest-host complexes of chlordecone and cyclodextrins are modeled in aqueous solution using the multiple minima hypersurface methodology with a PM6-D3H4X semiempirical Hamiltonian, and the lowest energy minima obtained are reoptimized using the M06-2X density functional and the intermolecular interactions described using quantum theory of atoms in molecules (QTAIM). The studied complexes are classified according to the degree of inclusion, namely, total occlusion, partial occlusion, and external interaction. More stable complexes are obtained when γ-CD is used as the host molecule. The interactions characterized through QTAIM analysis are all of electrostatic nature, predominantly of dispersive type. In this work, a method based on the counterpoise correction is also discussed to mitigate the basis set superposition error in density functional theory calculations when using an implicit solvation model.
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  • English
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closed
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https://sonar.ch/global/documents/267856
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