Study of the Geometrical Structure and the Vibrational Spectra of P4O8, P4O6S2, and P4O6Se2

In the present work the bonding situation within the P₄O₆X₂ (X = O, S and Se) series is analysed by means of the geometrical structures and the IR spectra of those molecules. The experimental data are obtained from pure P₄O₈ and P₄O₆Se₂ crystals which could be synthesized for the first time. The theoretical geometrical structures were obtained by employing the Hartree-Fock method in combination with a basis set of double ζ quality plus polarization functions. Theoretical vibrational spectra calculated with the same method were refined by using the Scaled Quantum Mechanical method proposed by Pulay. Our study shows that the doubly substituted compounds behave very similar to the monosubstituted molecules, e. g. shifts of the vibrational frequencies result mainly from the differences in the bond strengths of the P = X units and the different masses of the substituents, while the bonding situation within the P₄O₆ frame remains nearly unchanged within this series.     

ChemInform Abstract: The Chemistry of Phosphorus Suboxides.

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