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Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants

TitleComputer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants
Publication TypeJournal Article
Year of Publication2016
AuthorsMcCann, BW, De Silva, N, Windus, TL, Gordon, MS, Moyer, BA, Bryantsev, VS, Hay, BP
JournalInorganic Chemistry
Date Published06
Type of ArticleArticle
ISBN Number0020-1669
Accession NumberWOS:000378369900014
Keywordsaqueous-solution, cambridge structural database, chelate ring size, chemistry, frequencies, metal-ions, mm3 force-field, normal-butyl phosphate, rare-earth-elements, solvation free-energies, solvent-extraction, vibrational

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.

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Alternate JournalInorg. Chem.