Structural and spectral studies of (1,3,5-triazinane-2,4,6-trione) 1,4-diazabicyclo[2.2.2]octane (TTDO)

Abstract

Abstract (1,3,5-triazinane-2,4,6-trione) 1,4-diazabicyclo[2.2.2]octane (TTDO) was prepared from 1,4-Diazabicyclo[2.2.2]octane (DABCO) and cyanuric acid (CA) by solvent evaporation method. The TTDO molecule crystallized in the centrosymmetric space group C2/c with a monoclinic crystal system. The structure has a salt bridge between N1(CA)-H1 and N4(DABCO)-H4. The DABCO comes in between two CA moieties linearly disposed on either side of the two nitrogen atoms of DABCO. On sidewise, the CA molecules extend H-bonding showing a supramolecular assembly. Hydrogen bonding as compelled by stereographic projection. The Hirshfeld surface analysis confirms that the crystal is formed by involving intermolecular interactions. FT-IR confirms the presence of N-H, C-H, C=O and CN stretching vibrations of the molecule. The photoluminescence spectra show intense peaks at 532 nm in the green region. TG-DTA analysis confirms that the molecule is stable up to 143°C and loses CA in the first stage and DABCO decomposes subsequently. Antibacterial activity shows that TTDO inhibits Gram-positive (Staphylococcus aureus) and Gram-negative (Salmonella typhi) bacteria.