Molecular Hirshfeld surfaces

It is interesting to note that the substituent effects described above have been visualized by the molecular Hirshfeld surfaces (2007CGD(7)755, 2007CEC(9)728). The H -H interactions contribute the most to the total Hirshfeld surface followed by the 0H--0 and XH-"7T pC = F, Cl, Br) interactions (Figure 9). Moreover, it was found that the melting points of... 

McKinnon, J.J., Fabbiani, F.P.A. and Spackman, M.A., Conparison of polymorphic molecular crystal structures through Hirshfeld surface analysis, Cryst. Growth Des. 7 (4), 755-769 (2007). 

Given the correlation between bond valence and electron density, it appears tempting to compare also what electron density maps and maps of the BVSE predict as ion transport pathways. Hirshfeld surface analysis has been explored to characterize intermolecular interactions in molecular crystals [47,48]. This analysis is based on the procrystal, which is obtained from superposition of spherical atomic electron densities placed at the crystal structure positions, a quantity that can readily be calculated from the structure using software tools such as CrystalExplorer [49]. The approach was also explored as a tool to map out voids in porous crystals such as metal organic framework materials and zeolites [50]. 

---