The Surprising Crystal Packing of Chlorinefluoride

Abstract

Infinite ribbons with only very short intermolecular ClCl contacts, and not dipole–dipole interactions, characterize the crystal packing of ClF (depicted on the right). The explanation for this surprising finding is that chlorine in ClF may act simultaneously as an electron donor and acceptor, as shown by the experimental Laplacian charge density maps and ab initio calculations for the CIF dimer.

Normal and defective perylene substitution sites in alkane crystals

“…We start by generating crystal structures of the n-alkanes, using the experimentally available x-ray structures. [33][34][35][36][37][38] Table II contains the cell parameters of the alkanes, which were used to generate initial alkane crystals. Dispersion forces are exquisitely sensitive to the intermolecular distances, and the present computations are very sensitive to the adopted cell parameters of the host lattices; good x-ray data are in fact a prerequisite for successful modeling.…”

The synthesis and crystallographic characterisation of the complexes [RuX(CO)(η2-C,N-C6H5C(H) NC6H4-4Me)(PPh3)2] · CHCl3 (X = Cl, Br, I, F): Evidence for competing Ru–X⋯Cl–CHCl2 and Ru–X⋯HCCl3 interactions in the solid state

“…This so-called polar flattening has been used to explain why there are close intermolecular halogenÁ Á Áhalogen contacts. Allen et al have shown, however, that intermolecular contacts between the halogen (Cl, Br, and I) and the electronegative (O, N) atoms can exist [16] and strong intermolecular halogenÁ Á Áhalogen interactions have been, for example, reported for chlorinemonofluoride [17].…”

Ions in Crystals: The Topology of the Electron Density in Ionic Materials. 4. The Danburite (CaB2Si2O8) Case and the Occurrence of Oxide−Oxide Bond Paths in Crystals

“…High-quality experimental densities of minerals, 12-20 covalent, 21 metallic, 22 and molecular crystals [23][24][25][26][27] have been analyzed in terms of AIM concepts. In addition, theoretical calculations on simple metals, [28][29][30] alloys and intermetallic phases, [31][32][33][34][35][36][37][38][39][40] molecular, 10,30,41,42 covalent, and ionic crystals, 11,20,21,30,[43][44][45][46][47][48][49] as well as impurity centers and defects [50][51][52][53] have been reported.…”