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

The intra- and the inter-chain magnetic interactions in [Ni(chxn)2Br]Br2, 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 2JIntra = −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 2JInter = −2 to −6 K. In addition to the J values, transfer integral (t), on-site Coulomb repulsion (U) and charge transfer energy (ECT) values along the 1-D chain are also estimated to be 0.46, 2.46 and 0.6 eV, respectively.

Graphical abstractThe intra- and the inter-chain magnetic interactions in [Ni(chxn)2Br]Br2 are examined by using UB3LYP method. Calculated intra- and inter-chain couplings are 2JIntra = −4016 K and 2JInter = −2 to −6 K, respectively.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The intra- and the inter-chain magnetic interactions in the Ni dimensional (1-D) MX complex by UB3LYP method. ► Calculated intra-chain 2J value was -4016K. ► Inter-chain magnetic interaction was estimated to be 2J = -2 ∼ -6 K. ► Transfer integral, on-site Coulomb repulsion and charge transfer energy values were also estimated to be 0.46, 2.46 and 0.6 eV, respectively.