Synthesis and magnetic characterization of a cubane-type Mn4 cluster, housed in a sterically hindered carboxylate ligand pocket

Abstract The use of sterically hindered terphenyl-based carboxylate, − O 2 CAr 4F-Ph , in manganese (II) chemistry has yielded a new cubane-type Mn 4 cluster, in which four Mn(II) sites have slightly distorted octahedral geometries with a distinctive O 6 donor atom sets. Based on the total energy calculations for magnetic states of the cluster using the LDA +  U method, two kinds of magnetic exchange coupling interactions between Mn(II) sites are chosen to fit the measured magnetic properties, resulting in weak intra-molecular antiferromagnetic interactions ( J  = −1.91 K, J ′ = −3.07 K, and g  = 2.00).