Synthesis, Spectroscopic Characterization and Theoretical Investigation of Biuret-Metaphosphate Molecular Complexes: A Combined Experimental and DFT Study
Keywords:
Biuret complexes, Metaphosphates, DFT calculations, IR spectroscopy, X-ray diffraction, Molecular modelingAbstract
Novel biuret-metaphosphate molecular complexes were synthesized and comprehensively characterized using infrared spectroscopy (IR), X-ray diffraction (XRD), and density functional theory (DFT) calculations. Three distinct complexes were prepared: biuret monometaphosphate (BMP), biuret dimetaphosphate (BDP), and biuret trimetaphosphate (BTP). The synthesized compounds were characterized by FT-IR spectroscopy revealing characteristic vibrational modes, while powder XRD analysis provided insights into crystalline structure and phase purity. DFT calculations at the B3LYP/6-311G(d,p) level were performed to optimize geometries, predict vibrational frequencies, and analyze electronic properties. The experimental IR frequencies showed excellent correlation with theoretical predictions (R2 = 0.987). XRD patterns confirmed the formation of crystalline phases with space groups P21/c for BMP, C2/c for BDP, and P-1 for BTP. The calculated binding energies indicated increasing stability with metaphosphate chain length: BMP (-127.3 kJ/mol), BDP (-284.7 kJ/mol), and BTP (-445.2 kJ/mol). These results provide fundamental insights into biuret-phosphate interactions with potential applications in materials science and biochemistry.
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