Concerted halogen and hydrogen bonding in [RuI2(H2dcbpy)(CO)2]⋯I2⋯(CH3OH)⋯I2⋯[RuI2(H2dcbpy)(CO)2]

Abstract

A new type of concerted halogen bond–hydrogen bond interaction was found in the solid state structure of [RuI₂(H₂dcbpy)(CO)₂]⋯I₂⋯(MeOH)⋯I₂⋯[RuI₂(H₂dcbpy)(CO)₂]. The iodine atoms of the two I₂ molecules interact simultaneously with each other and with the OH group of methanol of crystallization. The interaction was characterized by single crystal X-ray measurements and by computational charge density analysis based on DFT calculations.