A DFT perspective on organometallic lanthanide chemistry
Ahmadreza Rajabi1, Robin Grotjahn1, Dmitrij Rappoport1
1Department of Chemistry, University of California Irvine, 1102 Natural Sciences II, Irvine, CA 92697-2025, USA. filipp.furche@uci.edu.
Dalton Transactions (Cambridge, England : 2003)
|November 28, 2023
Summary
Density functional theory (DFT) advances understanding of lanthanide coordination chemistry. This study explores DFT
Area of Science:
- Computational chemistry
- Lanthanide chemistry
Background:
- Growing need for understanding lanthanide properties.
- Lanthanide coordination chemistry and bonding.
Purpose of the Study:
- Examine scope and limitations of DFT in lanthanide chemistry.
- Interpret structural and spectroscopic data.
- Elucidate periodic trends and predict properties.
Main Methods:
- Density functional theory (DFT) methods.
- Computational studies.
Main Results:
- DFT provides a balance of accuracy and computational cost for lanthanides.
- DFT aids discovery of novel oxidation states and electronic configurations.
- DFT interpretation of structural and spectroscopic data.
Conclusions:
- DFT is a valuable tool for lanthanide chemistry.
- DFT helps predict lanthanide properties and reactivity.
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