The Electronic Structure of Organoactinide Complexes via Relativistic Density Functional Theory: Applications to the Actinocene Complexes An(t|8-C8H8)2 (An = Th-Am)

The synthesis and characterization of the sandwich complex ferrocene, Fe(r|5-C5H5)2, in 1951 stands as the starting point for modem organometallic chemistry (1). Since then, organometallic chemistry has been one of the most rapidly developing new fields in modem chemistry (2). In the development of modem organometallic chemistry, cyclopolyene and cyclopolyenyl systems of t|n-CnHn carbocyclics, such as C5H5“ (Cp), C6H6 (Bz), C7H7' (Cht), and C8Hg~ (Cot) are among the most frequently used ligands for both transition metal and /-block element organometallic complexes (3,4). Transition metal and /-element sandwich complexes formed by these ligands have played a central role in under­ standing the fundamental bonding, electronic structures, and chemical properties of organometallic complexes.