Selective binding to lanthanides and actinides is essential in optimization of separations relevant to nuclear- and radio-chemistry. Computational studies can greatly aid in predictive capabilities for optimization of separations. A computational protocol addressing structural, electronic, and thermochemical characteristics of lanthanide- and actinide-containing compounds will be discussed. Applications include lanthanides and actinides complexed with carboxylic acids, beta-diketones, and nitrates. Results obtained with single- and multi-reference methods, and relativistic effects will be addressed.

Computational study of binding preferences across the lanthanide and actinide series

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.