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2015-09-21

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cc-by (c) Mautner et al., 2015
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/69406

Different topologies in three manganese-μ-azido 1D compounds: magnetic behavior and DFT-quantum Monte Carlo calculations

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Recurs relacionat

http://dx.doi.org/10.1039/c5dt03034j

Resum

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.

Matèries

Magnetisme, Manganès, Mètode de Montecarlo, Síntesi orgànica

Matèries (anglès)

Magnetism, Manganese, Monte Carlo method, Organic synthesis

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Articles publicats en revistes (Química Inorgànica i Orgànica)

Citació

MAUTNER, Franz A., et al. Different topologies in three manganese-μ-azido 1D compounds: magnetic behavior and DFT-quantum Monte Carlo calculations. Dalton Transactions. 2015. Vol. 44, num. 18632-18642. ISSN 1477-9226. [consulted: 19 of August of 2026]. Available at: https://hdl.handle.net/2445/69406

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