Synthesis, characterization, and theoretical analysis of a plutonyl phosphine oxide complex

The interplay of bond strength and covalency are examined in AnO(2)Cl(2)(OPcy(3))(2) (An = Pu, U) complexes. The synthesis of trans-PuO2Cl2(OPcy(3))(2), 1-Pu, has been carried out and confirmed by single crystal X-ray diffraction along with UV-vis-NIR, and P-31 NMR spectroscopies. Theoretical analysis finds that despite a higher calculated covalency for the Pu-Cl interaction, the Pu-OPcy(3) interaction is stronger due to the accumulation of electron density in the interatomic region. The coordination of equatorial ligands slightly decreases the strength of the Pu Oyl interactions relative to the free gas phase (PuO2)(2+) ion.

Automated summary

The interplay between bond strength and covalency in AnO(2)Cl(2)(OPcy(3))(2) complexes was examined, revealing that the Pu-OPcy(3) interaction is stronger than the Pu-Cl interaction due to electron density accumulation. Coordination of equatorial ligands slightly weakens the Pu Oyl interactions compared to the free gas phase ion.