Ｃｒ（Ｉ）‐Ｃｒ（Ｉ）５重結合を有する錯体とその系列錯体での金属間結合長の違いの量子化学計算による説明
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In this paper, a topic about recent theoretical calculations for di-chromium(I) complex and its related complexes is introduced. In 2005, a synthesis of a novel complex which has a short Cr(I)-Cr(I) bond was reported by Power's group. In the paper, they also indicated that the complex had a quintuple Cr(I)-Cr(I) bond with DFT calculations. Interestingly, other complexes consisted of Fe and Co ions did not show such a short metal-metal bond even if one used same ligands. In order to explain the structures of those complexes, they optimized the geometries by theoretical calculations. First, they optimized the Cr(I)-Cr(I) bond with simple ligands and the results indicated that the multiple bond is the origin of the short Cr-Cr bond. They, next, suggested an importance of an interaction between metal and π electrons of phenyl ligands. Their calculations indicate that the interaction seems to elongate metal-metal bonds especially for Fe and Co complexes although it hardly affects to the Cr(I)-Cr(I) bond length.