EXPLORING HYDROGEN BOND NETWORKS IN FORMAMIDE-UREA COMPLEXES

The structural, electronic, and bonding properties of hydrogen-bonded complexes between formamide and urea in different stoichiometric ratios (1:1, 1:2, and 2:1) have been investigated using Density Functional Theory (DFT) method. The study focused on the structural, and electronic, properties of the molecular complexes using molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), quantum theory of atoms in molecules (QTAIM), and Non-covalent interaction-Reduced density gradient (NCI-RDG) analyses. The results revealed hydrogen bonding and charge transfer interactions between formamide and urea, with significant contributions from electrostatic and orbital interactions. This study provides a comprehensive understanding of the molecular mechanisms underlying formamide-urea interactions, which are relevant to protein structure, peptide bond formation, and solvent effects in biological systems.