title: Magnetic coupling in a hybrid Mn(ii) acetylene dicarboxylate.
abstract: 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.
authors.affiliation: Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA. hendon@mit.edu.
authors.forename: Christopher H
authors.initials: CH
authors.lastname: Hendon
authors.affiliation: Department of Chemistry, University of Bath, Bath, BA2 7AY, UK.
authors.forename: Fabienne
authors.initials: F
authors.lastname: Pradaux-Caggiano
authors.affiliation: Department of Chemistry, University of Bath, Bath, BA2 7AY, UK.
authors.forename: Lauren E
authors.initials: LE
authors.lastname: Hatcher
authors.affiliation: Department of Chemistry, University of Bath, Bath, BA2 7AY, UK.
authors.forename: William J
authors.initials: WJ
authors.lastname: Gee
authors.affiliation: Department of Chemistry, University of Bath, Bath, BA2 7AY, UK.
authors.forename: Chick C
authors.initials: CC
authors.lastname: Wilson
authors.affiliation: Department of Chemistry, University of Bath, Bath, BA2 7AY, UK.
authors.forename: Keith T
authors.initials: KT
authors.lastname: Butler
authors.affiliation: Department of Chemistry, University of Bath, Bath, BA2 7AY, UK.
authors.forename: David R
authors.initials: DR
authors.lastname: Carbery
authors.affiliation: Department of Materials, Imperial College London, Exhibition Road, London, SW7 2AZ, UK.
authors.forename: Aron
authors.identifier: http://orcid.org/0000-0001-5460-7033
authors.initials: A
authors.lastname: Walsh
authors.affiliation: Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA. melot@usc.edu.
authors.forename: Brent C
authors.initials: BC
authors.lastname: Melot