Theoretical studies on relation among structures, electric structures and magnetic interactions in MMX complexes

The electronic structures of Ni2(dta)4I and Pt2(dta)2I complexes were examined by using UB3LYP calculations in terms of relation between magnetic interactions and structures of those complexes. The calculated effective exchange integrals (Jab) values by using experimental structures were −488 and −1274 cm−1 for Ni2(dta)4I and Pt2(dta)4I complexes, respectively. Natural orbital (NO) analyses revealed the origin of the difference in their antiferromagnetic interactions. In order to explain a variety of structural phases in those complexes, such as averaged valence (AV), spin density wave (SDW), charge polarization (CP) and alternate charge polarization (ACP), potential and Jab surfaces were also investigated. The calculated potential surfaces explained experimental results that Ni2(dta)4I complex only took AVSDW phase, while Pt2(dta)4I complex underwent AVSDW, CP and ACP phases by temperature.

The electronic structures of Ni2(dta)4I and Pt2(dta)2I complexes were examined by using UB3LYP calculations. In order to explain a variety of structural phases in those complexes, potential and Jab surfaces were also investigated. The calculated potential surfaces explained experimental results of the complexes.Figure optionsDownload as PowerPoint slide