Sharma Prachi, Pahls Dale R, Ramirez Bianca L, Lu Connie C, Gagliardi Laura
Inorg Chem. 2019 Aug 5;58(15):10139-10147. doi: 10.1021/acs.inorgchem.9b01264. Epub 2019 Jul 22.
Novel heterobimetallic complexes featuring a uranium atom paired with a first-row transition metal have been computationally predicted and analyzed using density functional theory and multireference wave function based methods. The synthetically inspired metalloligands U{(PrPCHNAr)tacn} () and U(PrPCHNPh) () are explored in this study. We report the presence of multiple bonds between uranium and chromium, uranium and manganese, and uranium and iron. The calculations predict a 5-fold bonding between uranium and manganese in the UMn(PrPCHNPh) complex, which is unprecedented in the literature.
利用密度泛函理论和基于多参考波函数的方法，对含有与第一行过渡金属配对的铀原子的新型异双金属配合物进行了计算预测和分析。本研究探索了受合成启发的金属配体U{(PrPCHNAr)tacn} ()和U(PrPCHNPh) ()。我们报道了铀与铬、铀与锰以及铀与铁之间存在多重键。计算预测在UMn(PrPCHNPh)配合物中铀与锰之间存在5重键，这在文献中是前所未有的。
