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Title: Different topologies in three manganese-μ-azido 1D compounds: magnetic behavior and DFT-quantum Monte Carlo calculations
Author: Mautner, F. A.
Berger, Christian
Scherzer, Michael
Fischer, Roland C.
Maxwell, Lindley
Ruiz Sabín, Eliseo
Vicente Castillo, Ramón
Keywords: Magnetisme
Mètode de Montecarlo
Síntesi orgànica
Monte Carlo method
Organic synthesis
Issue Date: 21-Sep-2015
Publisher: Royal Society of Chemistry
Abstract: The syntheses and structural characterization of three new monodimensional azido-bridged manganese(II) complexes with empirical formulae [Mn(N3)2(aminopyz)2]n (1), [Mn(N3)2(4-azpy)2]n (2) and [Mn(N3)2(4-Bzpy)2]n (3) (pyz = pyrazine (1,4-diazine)), 4-azpy = 4-azidopyridine and 4-Bzpy = 4-benzoylpyridine) are reported. 1 is a monodimensional compound with double EO azido bridges, 2 is an alternating monodimensional compound with double end-on and double end-to-end azido bridges in the sequence di-EO-di-EE and 3 is a monodimensional compound with double end-on and double end-to-end azido bridges in the sequence di-EO-di-EO-diEO-di-EO-di-EE. The magnetic properties of 1-3 are reported. Periodic DFT calculations were performed to estimate the J values and quantum Monte Carlo simulations were carried out using the calculated J values to check their accuracy in comparison with the experimental magnetic measurements. From this theoretical analysis, two appealing features of the di-EO Mn(II) compounds can be extracted: first, the exchange coupling becomes more ferromagnetic when the Mn-N-Mn bridging angle becomes larger and the spin density of the bridging nitrogen atoms has an opposite sign to that of the Mn(II) centers.
Note: Reproducció del document publicat a:
It is part of: Dalton Transactions, 2015, vol. 44, p. 18632-18642
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ISSN: 1477-9226
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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