Dinuclear first-row transition metal-(C8Me6)2 complexes: metal-metal and metal-ligand bonds determined by the d electron configuration of the metal atom

作者：Yan, Xiuli; Li, Xiaoyan^*; Sun, Zheng; Li, Qingzhong; Meng, Lingpeng^*

来源：New Journal of Chemistry, 2016, 40(3): 1988-1996.

DOI：10.1039/c5nj02469b

• AB-INITIO
• MAGNETIC-PROPERTIES
• SANDWICH CLUSTERS
• LOCALIZATION FUNCTION
• VARIABLE HAPTICITY
• TOPOLOGICAL ANALYSIS
• NONLINEAR OPTICS
• DENSITY ANALYSIS
• CHEMICAL-BONDS
• STERN-GERLACH

The metal-metal and metal-ligand bonds in the bimetallic sandwich compounds Pn(2)(star)M(2) (Pn(star) = C8Me6; M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) have been investigated using the atoms in molecules (AIM) theory, electron location ELF), and electron decomposition analysis (EDA). The calculated results indicate that the strength of the metal-metal (M-M) bond and the coordination mode of the Pn(star) ligands to a pair of metal atoms depend on the d electron configuration of the transition metal. The more unpaired d electrons, the higher the coordination number of the metal to the ligands, which increases from eta(1) to eta(5). The stronger the metal-ligand interaction, the weaker the contribution of the electrostatic interaction to the metal-ligand interaction. The strength of the M-M bonds increases in the sequence M = Sc o Ti o V, and decreases in the sequence V > Cr > Mn > Fe > Co > Ni > Cu. The V-V bond is the strongest of the studied dinuclear first-row transition metal-(C8Me6)(2) complexes. The studied M-M bonds are metallic bonds and have a partially covalent character, except for Sc-Sc which is a covalent bond and Cu-Cu which is an electrostatic interaction.

• 出版日期2016
• 单位河北师范大学; 烟台大学