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Designing Magnetic Organic Lattices from High‐Spin Polycyclic Units
Author(s) -
Trinquier Georges,
Suaud Nicolas,
Guihéry Nathalie,
Malrieu JeanPaul
Publication year - 2011
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100311
Subject(s) - antiferromagnetism , ferromagnetism , ferrimagnetism , spin polarization , covalent bond , density functional theory , spin (aerodynamics) , condensed matter physics , paramagnetism , bridging (networking) , conjugated system , chemistry , physics , chemical physics , magnetic field , computational chemistry , quantum mechanics , nuclear magnetic resonance , magnetization , computer science , thermodynamics , computer network , polymer , electron
This work addresses the conception of purely organic magnetic materials by properly bridging high‐spin polycyclic hydrocarbons A and B, through covalent ligands L. The strategy varies two degrees of freedom that govern the magnetic character of the A– L‐ ‐B sequence, namely, the bridge response to spin polarization and the relative signs of spin density on carbon atoms to which the bridge is attached. Topological prescriptions based on Ovchinnikov’s rule are proposed to predict ground‐state spin multiplicities of various A– L –B sets. The relevance of these guiding principles is essentially confirmed through DFT calculations on dimers connected by conjugated bridges. The transferability of interunit magnetic couplings to larger assemblies is further checked, the building blocks tending to maintain their high‐spin character whatever the environment. Such local designs open the way to periodic lattices of ferromagnetic, antiferromagnetic, ferrimagnetic, or paramagnetic materials.