Systematic Experimental Charge Density: Linking Structural Modifications to Electron Density Distributions

Abstract

Recent elegant examples illustrate the power of charge density analysis, employed in a systematic way, to link electron density distribution to molecular structure. This leads to new insights into important chemical systems and the effects of systematic modifications to them. The advances made in extracting the electron density distribution from standard resolution X-ray diffraction data and the subsequent use of this information in systematic studies are also described.

Electron density distribution studies as a tool to explore the behaviour of thiourea-based anion receptors

“…6) in all four crystal structures (3, 4, 7 and 8) were contrasted systematically according to approaches previously described. 46 For each structure full topological analysis of the bonding was performed and Bader charges for all the atoms in the structures calculated. (See ESI † section 7 for tables of the atomic charges and the properties of the electron density at the BCPs for the covalent bonds in each structure.)…”