EDMA is a computer program for topological analysis of discrete electron densities according to Bader's theory of atoms in molecules. It locates critical points of the electron density and calculates their principal curvatures. Furthermore, it partitions the electron density into atomic basins and integrates the volume and charge of these atomic basins. EDMA can also assign the type of the chemical element to atomic basins based on their integrated charges. The latter feature can be used for interpretation of ab initio electron densities obtained in the process of structure solution. A particular feature of EDMA is that it can handle superspace electron densities of aperiodic crystals in arbitrary dimensions. EDMA first generates real‐space sections at a selected set of phases of the modulation wave, and subsequently analyzes each section as an ordinary three‐dimensional electron density. Applications of EDMA to model electron densities have shown that the relative accuracy of the positions of the critical points, the electron densities at the critical points and the Laplacian is of the order of 10−4 or better.

Ion transport mechanism in lithium perchlorate (LiClO(4))-succinonitrile (SN), a prototype of plastic crystalline soft matter electrolyte is discussed in the context of solvent configurational isomerism and ion solvation. Contributions of both solvent configurational isomerism and ion solvation are reflected in the activation energy for ion conduction in 0-1 M LiClO(4)-SN samples. Activation energy due to solvent configurational changes, that is, trans-gauche isomerism is observed to be a function of salt content and decreases in presence of salt (except at high salt concentrations, e.g. 1 M LiClO(4)-SN). The remnant contribution to activation energy is attributed to ion-association. The X-ray diffraction of single crystals obtained using in situ cryo-crystallography confirms directly the observations of the ionic conductivity measurements. Fourier transform infrared spectroscopy and NMR line width measurements provide additional support to our proposition of ion transport in the prototype plastic crystalline electrolyte.

It is shown that the dynamic electron density corresponding to a structure model can be computed by inverse Fourier transform of accurately calculated structure factors, employing the method of fast Fourier transform. Maps free of series-termination effects are obtained for resolutions better than 0.04 Å in direct space, corresponding to resolutions larger than 6 Å(-1) in reciprocal space. Multipole (MP) models of α-glycine and D,L-serine at different temperatures have been determined by refinement against X-ray diffraction data obtained from the scientific literature. The successful construction of dynamic electron densities is demonstrated by their topological properties, which indicate local maxima and bond-critical points (BCPs) at positions expected on the basis of the corresponding static electron densities, while non-atomic maxima have not been found. Density values near atomic maxima are much smaller in dynamic than in static electron densities. Static and low-temperature (∼20 K) dynamic electron-density maps are found to be surprisingly similar in the low-density regions. Especially at BCPs, values of the ∼20 K dynamic density maps are only slightly smaller than values of the corresponding static density maps. The major effect of these zero-point vibrations is a modification of the second derivatives of the density, which is most pronounced for values at the BCPs of polar C-O bonds. Nevertheless, dynamic MP electron densities provide an estimate of reasonable accuracy for the topological properties at BCPs of the corresponding static electron densities. The difference between static and dynamic electron densities increases with increasing temperature. These differences might provide information on temperature-dependent molecular or solid-state properties like chemical stability and reactivity. In regions of still lower densities, like in hydrogen bonds, static and dynamic electron densities have similar appearances within the complete range of temperatures that have been considered (20-298 K), providing similar values of both the density and its Laplacian at BCPs in static and dynamic electron densities at all temperatures.

The electron density of the α form of boron has been obtained by multipole refinement against high-resolution, single-crystal x-ray diffraction data measured on a high-quality single crystal at a temperature of 100 K. Topological properties of this density have been used to show that all chemical bonds between B 12 clusters in α-B 12 are formed due to one orbital on each boron atom that is oriented perpendicular to the surface of the cluster. It is shown that the same orbital order on B 12 clusters persists in both α-B 12 and γ-B 28 polymorphs and in several dodecaboranes, despite the fact that in every case the B 12 clusters participate in entirely different kinds of exocluster bonds. It is likely that the same orbital order of B 12 clusters can explain bonding in other boron polymorphs and boron-rich solids.

The crystal structure of anhydrous adenine has been determined using a single crystal grown by a unique approach using a sublimation process. Anhydrous adenine crystallizes in the monoclinic space group P2 1 /c with a ) 7.891(3) Å, b ) 22.242(8) Å, c ) 7.448(3) Å, β ) 113.193(5)°, V ) 1201.6(3) Å 3 , and Z ) 8. The two molecules in the asymmetric unit are connected via two N-H • • • N hydrogen bonds, and the crystal structure is stabilized by two sets of N-H • • • N hydrogen bonds, one across the center of symmetry connecting the imidazole moiety to the pyridine moiety and the other linking the next asymmetric unit resulting in a "sheet" motif.