Journal
POLYHEDRON
Volume 185, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.poly.2020.114603
Keywords
Computational chemistry; Halide-bridged polymers; Magnetic properties; Magneto-structural correlations; Magnetic susceptibility
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Funding
- University of Pretoria
- National Research Foundation [81614, 87659, 114959]
- SASOL
- MINECO, AEI/FEDER, UE projects [MAT2014-54025-P, CTQ2017-87773-P]
- Spanish Structures of Excellence Maria de Maeztu program [MDM-2017-0767]
- Catalan DURSI [2014GSR1422, 2017GSR348]
- University of Pretoria Postgraduate Study Abroad Program
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Two isostructural double halide-bridged polymers, consisting of stacked Cu2L2X4 dimers, with L = benzamide (BA) and X = Cl- in CuClBA and X = Br- in CuBrBA, were synthesised. The experimental magnetic data of both compounds were recorded and it was found that the chi(m) data fitted a 1D alternating FM/AFM model. A computational First-Principles Bottom-Up computational study was conducted to understand the micro- and bulk magnetic properties. It was determined that a strong ferromagnetic (FM) interaction occurs within the Cu(2)BA(2)X(4) dimer, with an anti-ferromagnetic (AFM) interaction diagonally connecting Cu(2)BA(2)X(4) dimeric moieties. For CuClBA, a 1D alternating FM/AFM chain topology was found, whereas CuBrBA shows additional competing interactions within the 1D alternating FM/AFM chain. Strikingly, the magnetic topology for both compounds is different than that expected from crystal packing analyses. Tuning the weaker competing interactions within the double halide-bridged chains might be a good strategy to extend the bulk FM character of the compound. (C) 2020 Elsevier Ltd. All rights reserved.
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