Structural and computational characterization of 4′,4′,6′,6′-tetrachloro-3-(2-methoxyethyl)-3H,4H-spiro-1,3,2-benzoxaza phosphinine-2,2′- [1,3,5,2,4,6] triazatriphosphinine

• The investigated molecule is a new material which is synthesized by our group.
• The FT-IR, 13C, 1H and 31P NMR and X-ray were used for characterization.
• The B3LYP method with the standard 6–311++G (d,p) basis set was used for calculations.
• The Fukui functions, local softness and chemical potentials were calculated.
• The energy distributions of vibrational modes were presented.

In this study a new monospirocyclic phosphazene derivative, 4′,4′,6′,6′-tetrachloro-3-(2-methoxyethyl)-3H,4H-spiro [1,3,2-benzoxazaphosphinine-2,2′- [1,3,5,2,4,6] triazatriphosphinine] (SP1) was synthesized from the reaction of hexachlorocyclotriphosphazene (N3P3Cl6) with N/O donor-type, 2-{[(2-Metoxyethyl) amino]methyl}phenol. The structural investigations of the compound were verified by elemental analyses, MS, FTIR, 1H, 13C, 31P NMR spectroscopy and the single crystal X-ray diffraction analysis. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional method (DFT) using 6–311++G (d, p) basis set. The complete assignments of all vibrational modes were performed on the basis of the total energy distributions (TED). Isotropic chemical shifts (31P, 1H and 13C NMR) were calculated using the gauge-invariant atomic orbital (GIAO) method. Theoretical calculations of bond parameters, harmonic vibration frequencies and nuclear magnetic resonance are in good agreement with experimental results. The electrophilic and nucleophilic attack centers in SP1 were predicted with the local softness values (sk+, and sk−) of individual atoms and it is confirmed that P atoms of the PCl2 groups are nucleophilic attack centers.

The synthesized new monospirocyclic phosphazene derivative, 4′,4′,6′,6'-tetrachloro-3-(2-methoxyethyl)-3H,4H-spiro [1,3,2-benzoxazaphosphinine-2,2'-[1,3,5,2,4,6] triazatri phosphinine] characterized by elemental analyses, X-ray, MS, FT-IR, NMR spectroscopy and calculated by using B3LYP method with the standard 6–311++G (d,p) basis set; and also the electrophilic and nucleophilic attack centers were predicted with the local softness values of individual atoms.Figure optionsDownload as PowerPoint slide