Complete Structural Characterization of Metallacyclic Complexes in Solution-Phase Using Simultaneously X-ray Diffraction and Molecular Dynamics Simulation

摘要

A major challenge in all of supramolecular chemistry and self-assembly, including the metal directed approach, is the proper structural characterization. This task is made all the more difficult because of the complexity and nanoscale dimensions of supramolecular ensembles and architectures. Mass spectrometry and multi-nuclear NMR spectroscopy are most commonly employed to provide proof of composition and to deduce structural information, respectively. In cases where a suitable single crystal can be obtained, classical single crystal X-ray diffraction provides the most reliable structural data, but in the solid state only.