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

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-propanolammonium), has been synthesized and used as prototypical model for our study. Structural analysis has shown that noncovalent assembly is mainly controlled by X-H center dot center dot center dot 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 center dot center dot center dot H-C within the framework, which in turn promotes the formation of weaker homonuclear C-H center dot center dot center dot 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. (C) 2020 Elsevier B.V. All rights reserved.