Different solvates of the dinuclear cyclometallated gold(i) complex [Au2(µ-2-C6H4AsMe2)2]: A computational study insight into solvent-effected optical properties

Two solvates of an arsena-aura-metallocyclic molecule, which, apart from the different solvents, have the same molecular stoichiometry, display different optical properties. We develop an ab initio model, benchmarked against X-ray diffraction experiment, to explore the possible causes of this change in behavior. We study the bonding and electronic properties of the crystals, their local environments, and consider possible effects of the solvents used for crystallization.