A metal-metal bond passing through the arene ligand: a theoretical study on inverse sandwiches X[Sc-C8H8-Sc](n)X (X = F, Cl, Br; n=1, 2)

作者：Liu, Nan-nan^*; Ding, Yi-hong

来源：New Journal of Chemistry, 2015, 39(3): 1558-1562.

DOI：10.1039/c4nj01832j

• GENERALIZED GRADIENT APPROXIMATION
• EXCHANGE
• MOLECULES
• COMPLEX
• TL

The Sc-Sc bond through the hole of C8H8 in X[Sc-C8H8-Sc] X (X = F similar to Br) and the uninterrupted Sc-Sc-Sc-Sc bond-chain with both the Sc-Sc bond through C8H8 and the Sc-Sc bond between two [Sc-C8H8-Sc] units in X[Sc-C8H8-Sc](2)X are predicted. The molecules are roughly estimated as potentially electro-conductive by the low HOMO-LUMO gaps.

• 出版日期2015
• 单位吉林大学; 哈尔滨商业大学