化学
链烷
力场(虚构)
分子力学
极化率
计算化学
蒙特卡罗方法
化学物理
纳米技术
分子动力学
有机化学
分子
数学
材料科学
计算机科学
统计
人工智能
作者
George A. Kaminski,William L. Jorgensen
出处
期刊:Journal of the Chemical Society
日期:1999-01-01
卷期号: (11): 2365-2375
被引量:69
摘要
Modeling of host–guest complexes of cyclobis(paraquat-p-phenylene) with benzidine, biphenol, 1,4-diaminobenzene, and benzohydroquinone in the gas-phase and in liquid CH3CN solution with molecular mechanics and Monte Carlo statistical mechanics has been performed. The complexes are important structural elements for a wide variety of self-assembling rotaxanes and catenanes with prospective use in nanoscale devices. However, their highly charged nature presents potential challenges for accurate modeling. In particular, the need for explicit polarization has been considered through computation of association energies using an all-atom force field with and without non-additive electrostatic polarization terms. The effect of including PF6– counterions has also been addressed. Polarization generally strengthens the gas-phase interactions, but has modest effects on the structures of the complexes and on the relative free energies of binding in solution, which are in reasonable agreement with experimental data.
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