苯并[a]芘与γ-环糊精包合的分子DFT研究

IF 1 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

Macroheterocycles Pub Date : 2021-01-01 DOI:10.6060/mhc210337m

Nadia Mesri, Y. Belhocine, N. Messikh, A. Sayede, B. Mouffok

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引用次数: 2

摘要

采用DFT方法对苯并[a]芘(BaP)与γ-环糊精(γ-CD)的络合过程进行了计算研究。探讨了BaP与γ-CD相互作用的几种初始构型，以确定最稳定的包合物。根据计算的络合能，发现当BaP客体完全被困在γ-CD腔中时，BaP/γ-CD配合物在能量上最有利。两个客体BaP在γ-CD空腔中的包合过程也受到热力学的支持。范德华相互作用在稳定BaP/γ-CD和2BaP/γ-CD配合物中起决定性作用。苯并芘，包合物，DFT计算，范德华相互作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Molecular DFT Investigation on the Inclusion Complexation of Benzo[a]pyrene with γ-Cyclodextrin

The complexation process between benzo[a]pyrene (BaP) and γ-cyclodextrin (γ-CD) was computationally studied using DFT methodology. Several initial configurations of the interaction of BaP with γ-CD were explored to determine the most stable inclusion complex. According to the calculated complexation energies, the BaP/γ-CD complex is found to be the most favorable energetically when the BaP guest is totally entrapped into γ-CD cavity. The inclusion process involving the encapsulation of two guests BaP in the cavity of γ-CD is also thermodynamically favored. Van der Waals interactions play a determinant role in stabilizing BaP/γ-CD and 2BaP/γ-CD complexes. benzo[a]pyrene, inclusion complex, DFT calculations, Van der Waals interactions.

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来源期刊

Macroheterocycles CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.30

自引率

21.40%

发文量

期刊介绍： The journal is a forum for the specialists investigating macroheterocyclic compounds. It publishes original experimental and theoretical works (full papers and short communications) and reviews on synthesis, structural characterization, physical and coordination chemistry as well as practical application of macroheterocycles.