Theoretical study of intra- and inter-chain magnetic interactions in [Ni(chxn)2Br]Br2

Abstract The intra- and the inter-chain magnetic interactions in [Ni(chxn) 2 Br]Br 2 , which is one of the typical one-dimensional (1-D) MX complexes are examined by using an unrestricted hybrid DFT (UB3LYP) method. Calculated effective exchange integral ( J ) value along the 1-D chain is 2 J Intra  = −4016 K and is close to an experimental result (−3600 K). On the other hand, a very weak anti-ferromagnetic inter-chain interaction through Br − ions is observed. The value is estimated to be 2 J Inter  = −2 to −6 K. In addition to the J values, transfer integral ( t ), on-site Coulomb repulsion ( U ) and charge transfer energy ( E CT ) values along the 1-D chain are also estimated to be 0.46, 2.46 and 0.6 eV, respectively.