大环宿主对新型三明治二聚体 M2Cp2（M = Be 和 Mg）及其氟衍生物的稳定作用

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-11-09 DOI:10.1016/j.cplett.2024.141741

Wanting Wang , Yuke Zuo , Ziqing Xi , He Yuan , Maoxia He , Ju Xie

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引用次数: 0

摘要

在这项研究中，我们利用 DFT 计算系统地研究了 M2Cp2（M = Be 和 Mg）及其氟衍生物（M2Cp2F10）大环宿主的宿主-客体化学性质。我们选择了四种合适的宿主分子来包裹客体分子，以提高它们的结构稳定性。所有宿主分子都能与 M2Cp2 和 M2Cp2F10 形成 1:1 的包合复合物，其结构稳定性主要归功于非键相互作用。相比之下，大环宿主对 Mg2Cp2 的稳定作用强于对 Be2Cp2 的稳定作用，它们的氟衍生物也是如此，而棱[5]炔对 Be2Cp2 的包合能力值得注意。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

The stabilization effects of macrocyclic hosts on novel sandwich dimers M2Cp2 (M = Be and Mg) and their fluoro derivatives

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The stabilization effects of macrocyclic hosts on novel sandwich dimers M2Cp2 (M = Be and Mg) and their fluoro derivatives

In this work, the host–guest chemistry of macrocyclic hosts with M₂Cp₂ (M = Be and Mg) and their fluoro derivatives (M₂Cp₂F₁₀) have been systematically investigated by using DFT calculations. Four suitable host molecules were selected to encapsulate guest molecules to improve their structural stability. All hosts can form 1:1 inclusion complexes with M₂Cp₂ and M₂Cp₂F₁₀, and the structural stability is mainly due to the non-bonding interactions. In comparison, the stabilizing effect of macrocyclic hosts on Mg₂Cp₂ is stronger than that on Be₂Cp₂, as do their fluoro derivatives, and the inclusion ability of prism[5]arene to Be₂Cp₂ is noteworthy.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.