Nature of MoH center dot center dot center dot I bonds in Cp2Mo(L)H center dot center dot center dot I-CC-R Complexes (L=H, CN, PPh2, C(CH3)(3); R=NO2, Cl, Br, H, OH, CH3, NH2)

作者：Dang, Yaru; Wang, Weihua; Meng, Lingpeng; Li, Qingzhong; Li, Xiaoyan^*

来源：Applied Organometallic Chemistry, 2018, 32(4): e4258.

DOI：10.1002/aoc.4258

• directionality
• electrostatic potential
• MoH center dot center dot center dot I halogen hydride bond
• orbital interaction

The nature of the MoHI bond in Cp2Mo(L)H<bold>I</bold>-CC-R (L= H, CN, PPh2, C(CH3)(3); R=NO2, Cl, Br, H, OH, CH3, NH2) was investigated using electrostatic potential analysis, topological analysis of the electron density, energy decomposition analysis and natural bond orbital analysis. The calculated results show that MoH I interactions in the title complexes belong to halogen-hydride bond, which is similar to halogen bonds, not hydrogen bonds. Different to the classical halogen bonds, the directionality of MoH I bond is low; Although electrostatic interaction is dorminant, the orbital interactions also play important roles in this kind of halogen bond, and steric interactions are weak; the strength of H<bold>I bond can tuned by the most positive electrostatic potential of the I atom. As the electron-withdrawing ability of the R substituent in the alkyne increases, the electrostatic potential maximum of the I atom increases, which enhances the strength of the H<bold>I halogen bond</bold>, as well as the electron transfer.

• 出版日期2018-4
• 单位河北师范大学; 烟台大学