Interaction in molecular crystals, 175. Crystal growth and structure determination of {cesium-tetraphenylimidodiphosphate} aggregates with differing lipophilic wrapping due to differently methyl-substituted phenyl rings, andrelativistic DFT-model calculations of cesium/cesium interactions

In alkali-tetraphenylimidodiphosphate ion aggregates, the size of the catio n determines the curvature of the ligand and, therefore, whether hexameric ellipsoidal clusters or polymeric chains are formed. To further characteriz e the ligand spatial requirements, the phenyl rings have been methylsubstit uted in 4-, 3/5-, 3/4- or 2,3-positions, their conformations structurally a nalyzed and correlated with the van der Waals substituent profiles. In addi tion, relativistic density functional theory potential curves have been cal culated for the Cs-circle plus. . . Cs-circle plus interactions in simplifi ed model systems.