Solid state vs. solution behaviour

Information about relative positions of functional groups or the size of cavities within macrocyclic systems is clearly of use when analysing supramolecular systems or designing new macrocycle derivatives and, for these reasons, crystal structures are a vital part of the supramolecular chemist s library. Indeed, much of our early knowledge of supramolecular phenomena came about through the use of X-ray crystallography giving, as it did, information about the optimum cation size for crown ether complexation or the unexpected layer-like structure of the sodium sulphonatocalix[4]arene salts, to pick just two examples. 

6 Supramolecular Chemistry In Silico Molecular Modelling and Associated Techniques 

Molecular modelling is perhaps one of the most useful techniques available to chemists interested in designing supramolecular synthons or modifying their properties. However, despite the astounding advances in computational power and improvements in software over the past few decades, it must be stated first and foremost that results of computer-generated simulations are no substitute for laboratory-based experimentation. It is worth noting the primary dictionary definition of simulation is to assume the outward qualities or appearance of (something), usually with the intent to deceive [1] Computational approaches can be used to simulate atomic, molecular and supramolecular behaviour thereby 

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