Construction of Supramolecular System Assembled from 1,3-Diazine-2,4,6-Triamine and Organic Acid: Synthesis, Spectral, Theoretical Investigation, Hirshfeld and Biological Activity Assessment

Slow evaporation solution growth was used to generate 1,3-diazinium-2,4,6-triamine nitrobenzoate (DTANB), an organic bioactive single crystal. Crystallographic data shows the produced crystal is monoclinic with a Cc space group. The present crystal structure connects molecules via N–H…O hydrogen bonding, ring motifs \( {R}_2^2(8) \) , \( {R}_6^5(32) \) , and chain motifs \( {C}_2^2(13) \) , \( {C}_3^1(8) \) along the b axis. Hirshfeld surface and finger print study quantified intermolecular bonding. Using B3LYP/6-311++G(d,p), Density Functional Theory (DFT) optimized the crystal’s molecular structure. Comparing computed vibrational spectra and optimized molecular geometry to experimental data showed significant agreement. TG/differential thermal analysis (DTA) research demonstrated DTANB crystal thermal stability. Frontier orbitals band gap decreases indicate molecular bioactivity. Examining natural bond orbitals revealed the molecule’s stability and charge delocalization. Molecular docking was used to evaluate the complex formation (DTANB) molecule’s antibacterial efficacy against several bacterial strains.