Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of a new Strontium Polyphosphate Form [formula omitted

Abstract

The α-Sr(PO3)2 was synthesized at 273.15 K and P = 1.01325 bar and characterized by single crystal X-ray diffraction analysis, IR & Raman spectroscopy, and Computational simulation (ELF, HSA & DFT) studies. This compound crystallizes in the centrosymmetric triclinic space group P-1 (Z = 4) with a = 5.7938(3) (Å), b = 7.2039(4) (Å), c = 8.0673(4) (Å), α = 97.800(2)°, β = 104.590 (2)°, γ = 106.647(2)° & V = 304.25(3)Å3. The 3D structure contains Sr(PO3)2 chains, which form wavy layers between which exist layers of (PO3)- ions. In addition, theoretical calculations were performed using the DFT/B3LYP/LanL2DZ basis set for crystal molecular structure, Infrared and Raman spectra, and HOMO-LUMO properties of the title compound. 3D-MEPs and the α-Sr(PO3)2-(HOMO/LUMO) were used to assess the total electron density(Global reactivity) and the reactive centres(Local reactivity). Molecular orbital contributions are evaluated by DOS. A comparative study by the SD is in the range DFT/XRD; 0.06 in % for bond lengths and 0.016 in % for angles. The Intermolecular α-Sr(PO3)2 interactions were quantified by HAS. The ELF identifies (non-binding and binding) regions of space that can be associated with electron pairs for elaborated material. The IR spectrum confirms the existence of the functional groups in the elaborated material. The complete vibrational assignments and analysis of the observed fundamental bands of the molecule were carried out.