Morley David Ormrod, Malfois Marc, Kamonsutthipaijit Nuntaporn, Kondratuk Dmitry V, Anderson Harry L, Wilson Mark
Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford , South Parks Road, Oxford OX1 3QZ, U.K.
Diamond Light Source Ltd , Harwell Science and Innovation Campus, Didcot OX11 0DE, U.K.
J Phys Chem A. 2017 Aug 10;121(31):5907-5920. doi: 10.1021/acs.jpca.7b05279. Epub 2017 Jul 28.
Coarse-grained simulation models are developed to study both template-bound and free porphyrin nanoring systems. Key interactions are modeled with relatively simple (and physically motivated) energy functions which allow for relatively facile transfer both between different ring sizes and between the template-bound and free nanoring systems. The effects of varying the model parameters on the respective radii of gyration are determined. The effects of including different templates on the ring structure are investigated both in terms of the detailed geometry of the template and the interaction strength between the template and the metal centers in the nanorings. The role of the template-nanoring interaction strength in controlling potential "caterpillar track" rotational motion is discussed. The relationship of the model to experimental small-angle X-ray, exchange spectroscopy, and electron spin resonance results is discussed.
开发粗粒度模拟模型以研究与模板结合的和游离的卟啉纳米环系统。关键相互作用用相对简单（且基于物理原理）的能量函数进行建模，这使得在不同环尺寸之间以及模板结合的和游离的纳米环系统之间进行相对容易的转换成为可能。确定改变模型参数对各自回转半径的影响。从模板的详细几何结构以及模板与纳米环中金属中心之间的相互作用强度两方面研究包含不同模板对环结构的影响。讨论了模板 - 纳米环相互作用强度在控制潜在“毛毛虫轨迹”旋转运动中的作用。还讨论了该模型与实验小角X射线、交换光谱和电子自旋共振结果之间的关系。
