Structural and computational analyses of a 2-propanolaminium-chlorocadmate(II) assembly: Pivotal role of hydrogen bonding and H—H interactions

Abstract This contribution is intended to cast light on the crucial role of hydrogen bonding and weaker dihydrogen interactions in the assembly of organoammonium-chlorocadmates (OACs), a particular class of organic-inorganic hybrids. To this end, a simple hybrid compound, [PA][Cd2Cl5(H2O)] (PA+ = 2-propanolaminium), has been synthesized and used as prototypical model for our study. Structural analysis has shown that noncovalent assembly is mainly controlled by X—H…Cl (X= O, N, C) H-bonds. We have also demonstrated the significance of solvent molecules in the stability of these systems. Notably, we identified heteropolar dihydrogen interactions O—H…H—C within the framework, which in turn promotes the formation of weaker homonuclear C—H…H—C contacts. Evidence, nature and cooperativity between latter H—H interactions have been assessed computationally. Such a work might be useful for further understanding the crystal engineering principles of organoammonium-chlorocadmate hybrids.