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

Abstract

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 OÀ H⋅⋅⋅O and CÀ H⋅⋅⋅O interactions. The CÀ H⋅⋅⋅O interactions are pivotal in building a two-dimensional framework, whose formation is readily analyzed with zerodimensional centrosymmetric dimeric rings as building blocks within the structure. All the intermolecular interactions are quantified through Hirshfeld 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 1(r) and its Laplacian r 2 1(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.

Study of Non-Covalent Interactions Present in the Tapinarof–Ethanol System with Special Emphasis on Hydrogen-Bonding Interactions

“…Non-covalent interactions are essential in the description of various interactions existing within supramolecules, layered materials, and biological systems including drug–solvent systems. − The hydrogen bonding is stronger than the other non-covalent interactions and thus has greater significance. The IUPAC states that the hydrogen bond is an electrostatic interaction arising out of dipole–dipole interaction .…”