Windorff Cory J, Beltran-Leiva Maria J, Albrecht-Schönzart Thomas E, Bai Zhuanling, Celis-Barros Cristian, Goodwin Conrad A P, Huffman Zachary, McKinnon Noah C, Sperling Joseph M
Department of Chemistry and Biochemistry, Florida State University, 95 Chieftan Way, RM. 118 DLC, Tallahassee, Florida 32306, USA.
Department of Chemistry and Biochemistry, New Mexico State University, MSC 3C, PO Box 3001, Las Cruces, NM 88003, USA.
Dalton Trans. 2021 Oct 26;50(41):14537-14541. doi: 10.1039/d1dt03041h.
The interplay of bond strength and covalency are examined in AnOCl(OPcy) (An = Pu, U) complexes. The synthesis of -PuOCl(OPcy), 1-Pu, has been carried out and confirmed by single crystal X-ray diffraction along with UV-vis-NIR, and P NMR spectroscopies. Theoretical analysis finds that despite a higher calculated covalency for the Pu-Cl interaction, the Pu-OPcy 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 PuO interactions relative to the free gas phase (PuO) ion.
在AnOCl(OPcy)（An = Pu、U）配合物中研究了键强度和共价性的相互作用。已经完成了 -PuOCl(OPcy)，即1-Pu的合成，并通过单晶X射线衍射以及紫外-可见-近红外光谱和磷核磁共振光谱进行了确认。理论分析发现，尽管计算得出的Pu-Cl相互作用的共价性较高，但由于原子间区域电子密度的积累，Pu-OPcy相互作用更强。相对于自由气相（PuO）离子，赤道配体的配位会稍微降低PuO相互作用的强度。
