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对循环德林含有复合体与有机阻燃剂DOPO的计算洞察

Le Ma¹, Yongguang Zhang¹, Puyu Zhang¹

¹Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China.

Molecules (Basel, Switzerland)

|May 25, 2024

概括

环极素 (CDs) 作为绿色阻燃剂促进剂,对有机阻燃剂 (OPFRs) 起作用. 它们形成包容复合体,减少OPFR的使用和环境释放.

科学领域:

材料科学材料科学材料科学
超分子化学超分子化学
计算化学计算化学

背景情况:

有机阻燃剂 (OPFR) 对于聚合物安全至关重要,但也引起了环境问题.
循环脱素 (CDs) 提供了一种绿色方法来提高OPFR性能并减少它们对环境的影响.
了解CD和OPFR之间的主机:客户互动是优化其配方的关键.

研究的目的:

系统地研究天然环极素 (α-, β-,和 γ-CD) 和代表性OPFR,DOPO.之间的纳入复合体形成.
用计算方法阐明这些宿主:客座复合体的结合模式,能量和稳定性.
为设计有效和环保的阻燃系统提供见解.

主要方法:

分子对接模拟用于预测结合模式和亲和力.
分子动力学 (MD) 模拟用于分析复杂的稳定性和动力学.
量子力学 (QM) 计算,特别是分散校正密度函数理论 (sobEDAw),用于能量分解分析.

主要成果:

α-CD显示DOPO的复杂性有限,具有显著的宿主:客人距离.
β-CD和γ-CD有助于DOPO深入插入它们的腔.
γ-CD允许DOPO在腔内的动态方向变化.
能量分解分析显示了有利的静电,轨道和分散对复杂化的贡献.

结论:

β-CD和γ-CD是DOPO的有效宿主,形成稳定的包容复合体.
计算方法提供了对CD-OPFR相互作用的详细了解.
这项研究支持使用CD纳入复合物来开发更环保的OPFR配方,减少对环境的影响.

关键词:

含有循环德克斯林的复合物能量分解分析分析.分子动力学模拟模拟有机阻燃剂是阻燃剂中的一种.

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