Comprehensive analysis of magnesium nitrate–urea coordination compounds: synthesis, characterization, and applications

Abstract

The present study shows the successful synthesis and characterization of the magnesium nitrate–urea coordination compound, Mg(NO₃)₂·4CO(NH₂)₂·2H₂O, using a mechanochemical method, achieving an 84.0% product yield. Elemental analysis confirmed the compound’s composition, with magnesium (5.02% found vs. 5.08% calculated), nitrogen (29.44% vs. 29.66%), carbon (10.11% vs. 10.17%), and hydrogen (4.08% vs. 4.23%). X-ray diffraction patterns revealed a distinct crystalline structure, corroborated by significant shifts in the IR spectra, indicating successful coordination of urea with magnesium nitrate. Thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) analysis identified three endothermic and two exothermic effects, with a total mass loss of 76.5%, leading to the formation of magnesium oxide. The crystalline structure of the compound, analyzed via X-ray diffraction, exhibited a unique hexagonal coordination involving acetamide and water molecules. The compound demonstrated significant potential as a plant growth enhancer, increasing wheat root length by 169.2% and stem height by 117.8% at a 0.00001% concentration. Molecular docking studies indicated strong binding affinities with cancer-related proteins 1JNX and 1X2J, with docking scores of −4.40 kcal/mol and −7.30 kcal/mol, respectively. ADME analysis revealed high water solubility and moderate lipophilicity (consensus Log Po/w of −2.47), along with high gastrointestinal absorption, making it a promising candidate for oral drug administration. Hirshfeld surface analysis highlighted significant hydrogen bonding interactions, constituting 45.9% and 7.6% of the crystal packing for O–H/H–O and N–H/H–N interactions, respectively. Energy framework analysis demonstrated robust intermolecular interactions, with the strongest interaction energy recorded at − 51.41 kJ × mol^− 1. Small-plot experiments on cotton further validated the compound’s effectiveness, showing an increased yield of raw cotton from 22.4 g per plant in control to 32.5 g per plant. Detailed analysis of coordination bond lengths and crystal parameters confirmed the compound’s unique structural characteristics, with unit cell parameters for triclinic crystals determined as a = 10.683(1) Å, b = 10.9615(9) Å, c = 13.5156(11) Å, α = 97.726(7)°, β = 105.798(8)°, γ = 98.315(7)°, and a calculated density of 1.342 g/cm³. These findings underscore the promising applications of Mg(NO₃)₂·4CO(NH₂)₂·2H₂O in both agricultural productivity and potential drug development.