Issue 5, 2022

X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory

Abstract

X-ray absorption near edge structure (XANES) spectroscopy, coupled with ab initio calculations, has emerged as the state-of-the-art tool for elucidating the metal-ligand bonding in f-element complexes. This highlight presents recent efforts in calculating XANES spectra of lanthanide and actinide compounds with relativistic multiconfiguration wavefunction approaches that account for differences in donation bonding in the ground state (GS) versus a core-excited state (ES), multiplet effects, and spin-orbit-coupling. With the GS and ES wavefunctions available, including spin-orbit effects, an arsenal of chemical bonding tools that are popular among chemists can be applied to rationalize the observed intensities in terms of covalent bonding.

Graphical abstract: X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory

Article information

Article type
Frontier
Submitted
02 Dec 2021
Accepted
26 Dec 2021
First published
13 Jan 2022

Dalton Trans., 2022,51, 1754-1764

Author version available

X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory

D. Sergentu and J. Autschbach, Dalton Trans., 2022, 51, 1754 DOI: 10.1039/D1DT04075H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements