Author ORCID Identifier
Document Type
Thesis
Date of Award
2024
Degree Name
Master of Science (MS)
Department
Chemistry
First Advisor
Bess Vlaisavljevich
Abstract
There has been a great interest in developing new information technologies. Single molecule magnets (SMMs) are emerging as materials for high density data storage, qubits, and molecular spintronics. SMMs containing lanthanide or actinide centers are of interest due to their potentially high magnetic anisotropy. This would enable the use of SMMs at higher temperatures. Accurately modelling the electronic structure of f-element complexes can be quite challenging. Density Functional Theory (DFT) is a popular choice for optimizing geometry and studying the electronic structure due to its relatively low cost. In certain cases, more accuracy is desired or necessary to predict experimental values. Utilizing methods that can recover strong correlation (i.e., CASSCF) and spin-orbit effects (i.e., CASSCF-SO) can improve this accuracy. This thesis explores the synthesis and geometry of a decanuclear dysprosium-based sandwich SMM using DFT. The bridging ligand's steric hindrance and the stereocenter contribute to the bending creating a cyclic structure. The electronic structure of a series of actinide sandwich structures are assessed with a variety of methodology. This thesis assesses and compares the effects of state truncation with CASSCF-SO and Dirac-CASSCF calculations. These investigations demonstrate the ability of computation to assist experiments with the design, synthesis, and assessment of lanthanide and actinide-based single molecule magnets. These predictions will allow us to better understand the chemistry of these elements and develop new information technologies.
Subject Categories
Chemistry | Computational Chemistry | Inorganic Chemistry
Keywords
actinide, cross-coupling, dirac-casscf, polynuclear complex, sandwich complex, single molecule magnet
Number of Pages
57
Publisher
University of South Dakota
Recommended Citation
Roy Loutsch, Nathan, "RECOVERING RELATIVISTIC EFFECTS IN ELECTRONIC STRUCTURE CALCULATIONS OF F-ELEMENT SINGLE MOLECULE MAGNETS" (2024). Dissertations and Theses. 232.
https://red.library.usd.edu/diss-thesis/232