Searching for a double-stuffed actinoid metallocene

NUCL 141

Jason L. Sonnenberg, molecule@wayne.edu, Jia Zhou, zhoujia@chem.wayne.edu, and H. Bernhard Schlegel, hbs@chem.wayne.edu. Department of Chemistry, Wayne State University, Detroit, MI 48202
The discovery of Zn(I)25-C5Me5)2 has fundamentally changed the definition of metallocene by introducing dimetallic units to the middle of the classic sandwich complex. Since actinide metallocenes employing COT (COT = [C8H8]2-) rings are well known, it occurred to us that actinoid dimers may be stabilized by the new dimetallocene bonding motif. Scalar-relativistic density functional theory calculations were employed to investigate the isomers of [An(n)2(COT)2]2n-4 where n = 2 or 3.