Formation of Hydrogen Bonding Network of Ethylurea-Ammonium Sulfamate Complexes

In this work, we present a comprehensive theoretical study of ethylurea (EU) — ammonium sulfamate (ASA) complexes. These compounds were chosen due to their importance in hydrogen-bond (H-bond) systems and their widespread applications in medicine and materials science. The study aims to shed light on the nature of weak intermolecular interactions in these complexes. We study the electronic properties and reactive regions of the complexes using molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analyses. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) provide insight into the electronic transitions and stability of the molecular system. Atoms in molecules (AIM), noncovalent interaction (NCI) and reduced density gradient (RDG) analyses revealed that N–H[Formula: see text]O and N–H[Formula: see text]N H-bonds are responsible for the formation of EU–ASA complexes. H-bond energy decreases exponentially with bond length. Furthermore, Electron Localization Function (ELF) and Localized Orbital Locator (LOL) analyses are conducted to investigate electron density distribution and localization within the complexes. The results obtained will contribute to a deeper understanding of weak intermolecular interactions, which are the basis for the design of novel supramolecular systems, drug-receptor binding mechanisms and materials with tailored physical properties. They also provide valuable information that will aid in the development of H-bond-based crystal engineering and molecular recognition systems.