Actinide organometallic complexes exhibit diverse coordination geometries and novel chemical properties such as rich redox chemistry and high reactivity in molecular systems, due to the additional 5f valence shell compared to d-block elements. The availability of 5f orbital participation in chemical bonding promotes unusual electronic structures and a greater variety of metal-ligand bonding possibilities. Understanding electronic structure and chemical bonding of actinide organometallic complexes is of fundamental importance for establishing a more perspective and though interpretation of basis bonding principles, trends, and electronic structure changes across the actinide series that were mainly built upon the actinide inorganic complexes. These new insights could impact on the research areas related to the nuclear fuels, waste management, and environmental problems in dealing with contaminated sites and cleanup. However, due to the inherit relativistic and electron correlation effects and complicated multireference character of electronic states involving valence 5f, 6d and 7s orbitals, the understanding of electronic structure and chemical bonding of actinide organometallic compounds is rather difficult to decipher. Great progress has been made recently by joining together the theoretical and experimental efforts. In this talk, we will report how theoretical work has helped us in better understanding the electronic structure and chemical bonding of actinide organometallic compounds and resulting in good agreement with experimental optical spectroscopic measurements. Calculation results show that the actinide 5f and 6d molecular orbitals play an important role in shaping electronic absorption spectral features in actinide organometallic compounds.

Probing the electronic structure and chemical bonding of actinide organometallic compounds

2019 Fall National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.