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Keywords:

  • Ab initio calculations;
  • Chelates;
  • Density functional calculations;
  • Lanthanides;
  • Phosphanamides

Abstract

Four chelating ligands are present in the first phosphanamide complexes of Group 3 metals and the lanthanides (see structure shown). However, these ligands coordinate to form a distorted molecular structure. The compounds were characterized by single-crystal X-ray structure analysis and quantum-mechanical investigations with density functional theory and MP2 methods.