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submitted on 16.10.2019 and posted on 21.10.2019by Cory Windorff, Cristian Celis-Barros, Joseph Sperling, Noah Mckinnon, Thomas Albrecht-Schmitt
The synthesis, characterization, and theoretical
analysis of meridional americium tribromide tris(tricyclohexylphosphine oxide),
mer-AmBr3(OPcy3)3 has been achieved and
is compared with its early lanthanide (La to Nd) analogs. The data show that homo trans ligands
show significantly shorter bonds than the cis or hetero trans ligands. This is
particularly pronounced in the americium compound. DFT along with
multiconfigurational CASSCF calculations show that the contraction of the bonds
relates qualitatively with overall covalency, i.e. americium shows the most
covalent interactions compared to lanthanides. . However, the involvement of
the 5p and 6p shells in bonding follows a different order, namely
cerium > neodymium ~ americium. This study provides further insight into the
mechanisms by which ITI operates in low-valent f-block complexes.