A Discrete Dichloride Tetrahydrate Trapped by a Cyclopropenium Cation: Structure and Spectroscopic Properties.

A discrete dichloride tetrahydrate cluster, [Cl (H O) ] , was obtained as a salt of the bis(diphenylamino)diethylamino cyclopropenium cation [C (NPh ) (NEt )] and characterized by single-crystal X-ray diffraction and infrared spectroscopy. This chloride-chloride ion-pair cluster consists of a [Cl (H O) ] square with opposite edges bridged by water molecules to give a chair-like structure of the non-hydrogen atoms. The solid-state structure is essentially the same as the calculated gas-phase structure. Infrared spectra were also collected on the deuterium analogue [Cl (D O) ] . Computational studies were carried out on gas-phase [Cl (H O) ] to confirm the infrared band assignments in the solid state. The structure and infrared spectrum are consistent with the discrete nature of the cluster.