Exploring Solid-State Supramolecular Architectures of Penta(carboxymethyl)diethylenetriamine: Experimental Observation and Theoretical Studies

Crystals of penta(carboxymethyl)diethylenetriamine have been structurally characterized through single-crystal X-ray diffraction analysis. X-ray diffraction analysis reveals that various noncovalent interactions combine to determine the crystal packing and final solid-state supramolecular assembling behavior. The title compound exhibited various 2D supramolecular networks generated through O-H center dot center dot center dot O and C-H center dot center dot center dot O interactions. The C-H center dot center dot center dot O interactions are pivotal in building a two-dimensional framework, whose formation is readily analyzed with zero-dimensional centrosymmetric dimeric rings as building blocks within the structure. All the intermolecular interactions are quantified through Hirsh-feld surface analysis and fingerprint plots. Energy frameworks are constructed to analyze the dominant interaction energy involved in molecular packing strength. Bader's quantum theory of atoms-in-molecules (QTAIM) has been used to analyze and characterize noncovalent interactions. The QTAIM analysis validates the existence of hydrogen bonding contacts, and the topological properties of bond critical points (BCPs), such as the electron density rho(r) and its Laplacian del(2)rho(r), are presented to correlate with the interaction energy. The topological analysis revealed that all of the interactions are closed-shell interactions. Finally, the Non-covalent Interaction (NCI) plot index illustrates the solid-state supramolecular networks.

Automated summary

The structural characterization of crystals of penta(carboxymethyl)diethylenetriamine has been performed through single-crystal X-ray diffraction analysis. The analysis reveals the importance of various noncovalent interactions in determining crystal packing and solid-state supramolecular assembling behavior.