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首页> 外文期刊>RSC Advances >Computational simulation of anion binding association mechanisms contributing toward rotation of pyrrole rings in dipyrrolyldiketone BF2 complexes
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Computational simulation of anion binding association mechanisms contributing toward rotation of pyrrole rings in dipyrrolyldiketone BF2 complexes

机译：促进吡咯克酮BF2复合物中吡咯环旋转旋转的阴离子结合结合机制的计算模拟

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摘要

Dipyrrolyldiketone BF2 complexes have a characteristic association mechanism with anions; an anion is tightly captured by the NH bonding of the two rotated pyrrole rings and the CH bonding of the backbone in dipyrrolyldiketone BF2 complexes. In order to elucidate this anion association mechanism in dipyrrolyldiketone BF2 complexes, the relative stability of several conformers of the dipyrrolyldiketone BF2 complex and anion complexes are initially calculated by quantum mechanical density functional theory (DFT). Second, molecular dynamics (MD) simulations were performed for systems comprising a dipyrrolyldiketone BF2 complex and Cl- with several types of countercations in CH2Cl2. From our DFT calculations, it was observed that isomerization could be classified by whether Cl- changes its position relative to the dipyrrolyldiketone BF2 complex or not. From the MD simulations, we found the size effect of countercations: a large cation is released from dipyrrolyldiketone BF2 complexes more frequently than smaller cations. Meanwhile, when Na+ is employed as the cation, the formation of a seven-membered ring-like cluster suppresses both the isomerizations. Furthermore, MD simulations suggest that the presence of an anion is critical to stabilize the two rotated pyrrole rings. Hence, from our MD simulations, we have clearly found that the size of the cation affects the isomerization processes.
机译：替代酮酮酮BF2配合物具有具有阴离子的特征关联机理;通过两个旋转的吡咯环的NH键合紧密捕获一个阴离子，以及在DiPyrolyldiketone BF2配合物中骨干的CH键合。为了阐明DiByrolylyldiketone BF2络合物中的这种阴离子结合机制，最初通过量子机械密度泛函理论（DFT）来计算偶极酮酮BF2复合物和阴离子复合物的若干聚合物的相对稳定性。其次，对包含DiPyrolyldiketone BF2复合物和CL- CH 2 Cl 2中的几种反应的系统进行分子动力学（MD）模拟。从我们的DFT计算中，观察到异构化可以通过CL-是否相对于DiPyrolydiketone BF2复合物改变其位置来分类。从MD模拟中，我们发现了对较小阳离子更频繁地从DiPyrolyldiketone BF2复合物中释放出大阳离子。同时，当使用Na +作为阳离子时，形成七元环状簇的形成抑制了异构化。此外，MD仿真表明阴离子的存在对于稳定两个旋转的吡咯环至关重要。因此，从我们的MD模拟中，我们清楚地发现阳离子的大小会影响异构化过程。

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  • 来源
    《RSC Advances》 |2020年第20期|共12页
  • 作者

    Kobayashi Osamu; Kato Tomoki; Mashiko Takako; Haketa Yohei; Maeda Hiromitsu; Tachikawa Masanori;

  • 作者单位

    Yokohama City Univ Grad Sch Nanobiosci Kanazawa Ku 22-2 Seto Yokohama Kanagawa 2360027 Japan;

    Yokohama City Univ Grad Sch Nanobiosci Kanazawa Ku 22-2 Seto Yokohama Kanagawa 2360027 Japan;

    Yokohama City Univ Grad Sch Nanobiosci Kanazawa Ku 22-2 Seto Yokohama Kanagawa 2360027 Japan;

    Ritsumeikan Univ Coll Life Sci Dept Appl Chem 1-1-1 Nojihigashi Shiga 5258577 Japan;

    Ritsumeikan Univ Coll Life Sci Dept Appl Chem 1-1-1 Nojihigashi Shiga 5258577 Japan;

    Yokohama City Univ Grad Sch Nanobiosci Kanazawa Ku 22-2 Seto Yokohama Kanagawa 2360027 Japan;

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