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Synthetic, structural, spectroscopic and theoretical study of a Mn(iii)-Cu(ii) dimer containing a Jahn-Teller compressed Mn ion
N. Berg, T.N. Hooper, J. Liu, C.C. Beedle, , G. Rajaraman, S. Piligkos, S. Hill, E.K. Brechin, L.F. Jones
Published in
2013
Volume: 42
   
Issue: 1
Pages: 207 - 216
Abstract
The heterobimetallic complex [Cu(ii)Mn(iii)(L)2(py) 4](ClO4)·EtOH (1) built using the pro-ligand 2,2′-biphenol (LH2), contains a rare example of a Jahn-Teller compressed Mn(iii) centre. Dc magnetic susceptibility measurements on 1 reveal a strong antiferromagnetic exchange between the Cu(ii) and Mn(iii) ions mediated through the phenolate O-atoms (J = -33.4 cm-1), with magnetisation measurements at low temperatures and high fields suggesting significant anisotropy. Simulations of high-field and high frequency powder EPR data suggest a single-ion anisotropy DMn(III) = +4.45 cm-1. DFT calculations also yield an antiferromagnetic exchange for 1, though the magnitude is overestimated (JDFT = -71 cm-1). Calculations reveal that the antiferromagnetic interaction essentially stems from the Mn(dx2-y2)-Cu(dx2-y 2) interaction. The computed single-ion anisotropy and cluster anisotropy also correlates well with experiment. A larger cluster anisotropy for the S = 3/2 state compared to the single-ion anisotropy of Mn(iii) is rationalised on the basis of orbital mixing and various contributions that arise due to the spin-orbit interaction. © The Royal Society of Chemistry 2013.
About the journal
JournalDalton Transactions
ISSN14779226