RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium.

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  • Additional Information
    • Source:
      Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE
    • Publication Information:
      Original Publication: San Francisco, CA : Public Library of Science
    • Subject Terms:
      Models, Chemical*; Cerium/*chemistry ; Lanthanum/*chemistry ; Praseodymium/*chemistry; Algorithms ; Lanthanoid Series Elements/chemistry
    • Abstract:
      The RM1 model for the lanthanides is parameterized for complexes of the trications of lanthanum, cerium, and praseodymium. The semiempirical quantum chemical model core stands for the [Xe]4fn electronic configuration, with n =0,1,2 for La(III), Ce(III), and Pr(III), respectively. In addition, the valence shell is described by three electrons in a set of 5d, 6s, and 6p orbitals. Results indicate that the present model is more accurate than the previous sparkle models, although these are still very good methods provided the ligands only possess oxygen or nitrogen atoms directly coordinated to the lanthanide ion. For all other different types of coordination, the present RM1 model for the lanthanides is much superior and must definitely be used. Overall, the accuracy of the model is of the order of 0.07Å for La(III) and Pr(III), and 0.08Å for Ce(III) for lanthanide-ligand atom distances which lie mostly around the 2.3Å to 2.6Å interval, implying an error around 3% only.
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    • Accession Number:
      0 (Lanthanoid Series Elements)
      30K4522N6T (Cerium)
      6I3K30563S (Lanthanum)
      NKN7EZA750 (Praseodymium)
    • Publication Date:
      Date Created: 20150702 Date Completed: 20160406 Latest Revision: 20181113
    • Publication Date:
      20231215
    • Accession Number:
      PMC4489505
    • Accession Number:
      10.1371/journal.pone.0124372
    • Accession Number:
      26132289