%0 Journal Article %A McCann, Billy W. %A Silva, Nuwan De %A Windus, Theresa L. %A Gordon, Mark S. %A Moyer, Bruce A. %A Bryantsev, Vyacheslav S. %A Hay, Benjamin P. %D 2016 %T Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants %U https://acs.figshare.com/articles/journal_contribution/Computer_Aided_Molecular_Design_of_Bis_phosphine_Oxide_Lanthanide_Extractants/2252452 %R 10.1021/acs.inorgchem.5b02995.s001 %2 https://acs.figshare.com/ndownloader/files/3888412 %K R 2 %K host architectures %K ligand geometry %K ligand structures %K screening millions %K design approach %K trivalent lanthanides %K CH %K earth elements %K novel ligands %K Molecule building software %K oxide %K lanthanide complexation %K steric origin %K mechanics software %X Computer-aided molecular design and high-throughput screening of viable host architectures can significantly reduce the efforts in the design of novel ligands for efficient extraction of rare earth elements. This paper presents a computational approach to the deliberate design of bis-phosphine oxide host architectures that are structurally organized for complexation of trivalent lanthanides. Molecule building software, HostDesigner, was interfaced with molecular mechanics software, PCModel, providing a tool for generating and screening millions of potential R2(O)­P–link–P­(O)­R2 ligand geometries. The molecular mechanics ranking of ligand structures is consistent with both the solution-phase free energies of complexation obtained with density functional theory and the performance of known bis-phosphine oxide extractants. For the case where the link is −CH2–, evaluation of the ligand geometry provides the first characterization of a steric origin for the “anomalous aryl strengthening” effect. The design approach has identified a number of novel bis-phosphine oxide ligands that are better organized for lanthanide complexation than previously studied examples. %I ACS Publications