Anconi Cleber P A
Laboratório de Química Fundamental (LQF), Departamento de Química, Universidade Federal de Lavras, 37200-900 Lavras, MG, Brazil.
ACS Omega. 2020 Mar 6;5(10):5013-5025. doi: 10.1021/acsomega.9b03914. eCollection 2020 Mar 17.
Parameters comprising the relative position and relative rotation of molecules can be evaluated when the principal axes of inertia of the entities in a supramolecular association are employed as reference. Such information applies to the characterization and identification of experimental and theoretical nonbonded systems. The parameters are relevant to geometric comparison (for theory and experiment) and, for instance, to monitoring structures by theoretical simulations. This work introduces a software developed to obtain such parameters through the discussion of some intriguing host-guest systems, the ferrocene/cucurbit[7]uril and ferrocenyl azide/β-cyclodextrin. The ideas within this contribution naturally apply to the study of other nonbonded associations beyond host-guest chemistry. A modified version of the software discussed herein serves to obtain user-defined spatial arrangements for two nonbonded entities. Therefore, with a given geometry, for instance, from X-ray data, the parameters can be derived, and with the parameters, from a theoretical perspective, a spatial arrangement can be obtained.
当超分子缔合中实体的惯性主轴用作参考时，可以评估包括分子相对位置和相对旋转的参数。此类信息适用于实验和理论非键合体系的表征与识别。这些参数与几何比较（理论和实验方面）相关，例如，与通过理论模拟监测结构相关。本文通过讨论一些有趣的主客体体系，即二茂铁/葫芦[7]脲和叠氮二茂铁/β-环糊精，介绍了一款为获取此类参数而开发的软件。本论文中的观点自然适用于主客体化学之外的其他非键合缔合的研究。本文讨论的软件的修改版本用于获取两个非键合实体的用户定义空间排列。因此，例如从X射线数据获得给定几何结构后，可以导出参数，而从理论角度来看，利用这些参数可以获得空间排列。
