On the Importance of H-Bonding Interactions in the Enclathration of Boric Acids in Na(I) Polymers: Experimental and Theoretical Studies

Two Na(I) coordination polymers, namely, {Na(BA)2(μ-H2O)2}n{adp}n (1) and {[Na2(μ-BA)(μ-fum)(μ-H2O)4](BA)}n (2) (where, BA = boric acid, adp adipic fum fumarate),were prepared characterized using elemental analysis, TGA, FT-IR, single-crystal X-ray diffraction techniques. Various unconventional supramolecular interactions, i.e., CH∙∙∙HC parallel CO∙∙∙CO stabilize the layered assembly of compound 1. Interesting dual enclathration molecules within host cavities formed by O-H∙∙∙O C-H∙∙∙C interactions stabilizes crystal structure 2. The H-bonding in 1 2 were further studied theoretically quantum theory atoms (QTAIM) noncovalent interaction plot (NCI Plot) computational tools. energy H-bonds was estimated potential density at bond critical points. Theoretical calculations confirmed presence both compounds, forming structure-guiding R22(8) synthons relevant for stability compounds.