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A DFT perspective on organometallic lanthanide chemistry.

Authors :
Rajabi A
Grotjahn R
Rappoport D
Furche F
Source :
Dalton transactions (Cambridge, England : 2003) [Dalton Trans] 2024 Jan 02; Vol. 53 (2), pp. 410-417. Date of Electronic Publication: 2024 Jan 02.
Publication Year :
2024

Abstract

Computational studies of the coordination chemistry and bonding of lanthanides have grown in recent decades as the need for understanding the distinct physical, optical, and magnetic properties of these compounds increased. Density functional theory (DFT) methods offer a favorable balance of computational cost and accuracy in lanthanide chemistry and have helped to advance the discovery of novel oxidation states and electronic configurations. This Frontier 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.

Details

Language :
English
ISSN :
1477-9234
Volume :
53
Issue :
2
Database :
MEDLINE
Journal :
Dalton transactions (Cambridge, England : 2003)
Publication Type :
Academic Journal
Accession number :
38013481
Full Text :
https://doi.org/10.1039/d3dt03221c