Supramolecular assemblies driven by N-H…O and O-H…O hydrogen bonding interactions: Experimental and theoretical investigation into the supramolecular architectures of dihydropyrimidin-2(1H)-ones

Extensive theoretical and experimental research has been conducted in the last few decades regarding non-covalent interactions and their function in chemical reactions, molecular recognition, and metabolic processes. The most emphasis has been paid to hydrogen bonding among them because of how frequently it occurs in chemical and biological processes. In addition to hydrogen bonding, other weak contacts including π-π interaction and chalcogen bonding has been acknowledged as a valuable instrument for supramolecular system design and crystal engineering. Understanding the origin and strength of the non-covalent bonds for different compounds has been a major focus of recent efforts, both computationally and experimentally. Theoretical computations such as Hirshfeld surface analysis, MEPS (molecular electrostatic potential surface), and QTAIM (quantum theory of atoms in molecules) were carried out in order to obtain insight into the nature of hydrogen-bonding interactions. The solid state structure of the compound using for this study shows the present of N-H…O and O-H…O hydrogen bonding interactions. The N-H…O bond lengths are 2.102 Å and 2.037 Å, respectively. The study focus on dihydropyrimidin-2(1H)-ones, specifically how these molecules with multiple hydrogen bonding sites interact within crystals to establish a synthon hierarchy. The research aims to understand the preferred hydrogen bonding patterns and their impact on the overall crystal structure.