A DFT perspective on organometallic lanthanide chemistry
Ahmadreza Rajabi, Robin Grotjahn, Dmitrij Rappoport, Filipp Furche
Abstract
article examines the scope and limitations of DFT in interpreting structural and spectroscopic data of low-valent lanthanide complexes, elucidating periodic trends, and predicting their properties and reactivity, presented through selected examples.
Topics & Concepts
LanthanideDensity functional theoryOrganometallic chemistryComputational chemistryChemistryPerspective (graphical)Coordination complexNanotechnologyComputer scienceMaterials scienceCatalysisOrganic chemistryMetalIonArtificial intelligenceLanthanide and Transition Metal ComplexesMagnetism in coordination complexesOrganometallic Complex Synthesis and Catalysis