Abstract
This review reports on the application of charge density analysis in the field of crystal engineering, which is one of the most growing and productive areas of the entire field of crystallography.While methods to calculate or measure electron density are not discussed in detail, the derived quantities and tools, useful for crystal engineering analyses, are presented and their applications in the recent literature are illustrated. Potential developments and future perspectives are also highlighted and critically discussed.Graphical abstractElectronic supplementary materialThe online version of this article (doi:10.1186/s13065-014-0068-x) contains supplementary material, which is available to authorized users.
Highlights
In modern crystallography, a crucial issue is the understanding of interactions that enable the assembly of molecules and the fabrication of flexible or rigid organic or metal-organic polymers.The supra-molecular paradigm is often associated with crystal engineering
A rather small number of studies have reported on co-crystals from charge density point of view, all above examples clearly indicate the importance of the topology of electron density towards understanding the correlation between crystal structure and the physical property of the materials
In this mini-review, we have focused on the application of charge density analysis in the vast but still growing field of crystal engineering, showing that crystallographic information, which goes beyond the determination of the molecular geometry or the supramolecular packing, can be of enormous impact for this kind of research
Summary
A crucial issue is the understanding of interactions that enable the assembly of molecules and the fabrication of flexible or rigid organic or metal-organic polymers. A rather small number of studies have reported on co-crystals from charge density point of view, all above examples clearly indicate the importance of the topology of electron density towards understanding the correlation between crystal structure and the physical property of the materials. Metal organic materials As discussed in the previous sections, the electron density analysis offers many tools to investigate materials, in particular the stereo-electronic features that enable understanding the robustness of a given type of aggregation or the breakdown of a crystal property in terms of atoms, functional groups or molecular building blocks. Very important is the possibility to determine the paths of magnetic exchange, in view of the growing interest for metal framework materials with tunable magnetism
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