Universidade Federal Fluminense (UFF) – Rio de Janeiro, Brazil
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Abstract
Molecular Magnetic Compounds can have several different features, from single molecules with long range couplings to complex polymeric chains with strong interactions. The field of Molecular Magnetism occupy itself in understanding how these systems interact and in chemically modulating magnetic couplings by selecting adequate ligands and paramagnetic centers. The task to devise how the infinity of magnetic systems couple with each other in a crystal structure is possible with a methodological First-priciples Bottom-up (FPBU) approach and the use of Computational Methods like the Density Functional Theory (DFT), allowing for fast and accurate results. In this presentation we show, using examples of weak and strong interactions, how to apply the FPBU approach to choose reasonable magnetic systems as relevant candidates for magnetic coupling studies, functionals and basis sets leading to better results and how to use the broken-symmetry approach to obtain magnetic couplings (J).
References
First-Principles Bottom-Up Study of 1D to 3D Magnetic Transformation in the Copper Pyrazine Dinitrate S = 1/2 Antiferromagnetic Crystal - Inorg. Chem., 2010, 49 (4), pp 1750–1760 DOI: 10.1021/ic902139h Elucidating the 2D Magnetic Topology of the ‘Metal–Radical’ TTTA⋅Cu(hfac)2 System - Chem. - A Eur. J. 20 (2014) 7083–7090. doi:10.1002/chem.201304712
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Financial Support
The Cooper Union for the Advancement of Science and Art is pleased to provide support for the 2024 VWSCC through a generous donation from Alan Fortier.
We thank Leibniz Institute for Catalysis (LIKAT) and CECAM for their support.
Virtual Winter School on Computational Chemistry