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化工进展  2015 

MD/QM/CSM方法计算β-环糊精及其衍生物对二甲四氯的包合机理

DOI: 10.16085/j.issn.1000-6613.2015.12.009, PP. 4185-4190

Keywords: 计算化学,热力学性质,隐溶剂模型,包合自由能,环糊精

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Abstract:

利用β-环糊精(β-CD)及其衍生物控制二甲四氯农药分子的释放是目前研究的热点。本文使用一种最近发展的分子动力学/量子力学/连续介质溶剂模型(MD/QM/CSM)方法计算β-CD及其甲基、羟丙基衍生物对二甲四氯(MPCA)农药分子的包合机理。揭示了溶剂效应在决定对这3种CD相对包合能力时发挥了主导作用,而真空包合自由能顺序与溶剂中的正好相反。算得的3个体系包合能力强弱排序为DM-β-CD>HP-β-CD>β-CD,与实验测量结果一致,且线性相关度达到R=0.99。结果表明MD/QM/CSM方法对于计算不同主体的超分子复合物体系的相对稳定性是可靠的。

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