The design of ligands that mediate through-bond long range super-exchange in metal-organic hybrid materials would expand chemical space beyond the commonly observed short range, low temperature magnetic ordering. Here we examine acetylene dicarboxylate as a potential ligand that could install long range magnetic ordering due to its spatially continuous frontier orbitals. Using a known Mn(II)-containing coordination polymer we compute and measure the electronic structure and magnetic ordering. In this case, the latter is weak owing to the sub-optimal ligand coordination geometry, with a critical temperature of 2.5 K.
Bibliographical noteFunding Information:
BCM gratefully acknowledges support from the Office of Naval Research Grant # N00014-15-1-2411. The work at the University of Bath benefited by financial support from EPSRC (Grants EP/I033459/1, EP/J017361/1, EP/K004956/1WK, EP/ M009580/1, EP/L000202), the Royal Society, the ERC (Grant 277757) and the Leverhulme Trust. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575.
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry