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 of Chemical Information and Modeling

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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 of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2020-02-27 , DOI: 10.1021/acs.jcim.9b01064
Juan José Gamboa-Carballo _{1,

2} , Anthuan Ferino-Pérez ₁ , Vijay Kumar Rana ₂ , Joëlle Levalois-Grützmacher _{2,

3} , Sarra Gaspard ₄ , Luis Alberto Montero-Cabrera ₅ , Ulises Javier Jáuregui-Haza _{1,

6}

Affiliation

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.

中文翻译：

十氯酮与环糊精之间的分子包合过程的理论评估：在内隐溶剂化模型中减轻基集叠加误差的新方法。

这项工作的目的是使用量子力学描述十氯酮与α-，β-和γ-环糊精在水溶液中的分子包合。使用多重极小超表面方法和PM6-D3H4X半经验哈密顿量在水溶液中模拟十氯酮和环糊精的客体-主体配合物，并使用M06-2X密度泛函重新优化所获得的最低能量极点，并使用量子描述分子间的相互作用分子中的原子理论（QTAIM）。根据所包含的程度对研究的复合物进行分类，即完全封闭，部分封闭和外部相互作用。当将γ-CD用作宿主分子时，可获得更稳定的络合物。通过QTAIM分析表征的相互作用都是静电性质，主要是分散型。在这项工作中，还讨论了一种基于平衡网校正的方法，以在使用隐式溶剂化模型时减轻密度泛函理论计算中的基集叠加误差。

更新日期：2020-02-27

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