摘要
The bridging Re-Xe-Re bond with a remarkable stability is firstly predicted. The average binding energies for Re-Xe bond in RezCpz（PF3）4Xe with bridging Xe are calculated to be higher than that in ReCp（CO）2Xe, ReCp（CO）（PF3）Xe and ReCp（PF3）2Xe with terminal Xe. The interaction between two ReCp（PF3）2 fragments provides an additional contribution for the stability of bridging Re-Xe-Re bond. Besides, the RezCp2（PF3）4Xe isomers with bridging Xe are also stable in energy than the isomers with bridging PF3. As the terminal Re-Xe bond was found to exist in experiments, the more stable bridging Re-Xe-Re bond might be existent under similar or even milder condition.
The bridging Re–Xe–Re bond with a remarkable stability is firstly predicted. The average binding energies for Re–Xe bond in Re_2Cp_2(PF_3)_4Xe with bridging Xe are calculated to be higher than that in Re Cp(CO)_2Xe, Re Cp(CO)(PF_3)Xe and Re Cp(PF_3)_2Xe with terminal Xe. The interaction between two Re Cp(PF_3)_2 fragments provides an additional contribution for the stability of bridging Re–Xe–Re bond. Besides, the Re_2Cp_2(PF_3)_4Xe isomers with bridging Xe are also stable in energy than the isomers with bridging PF_3. As the terminal Re–Xe bond was found to exist in experiments, the more stable bridging Re–Xe–Re bond might be existent under similar or even milder condition.
基金
supported by the National Natural Science Foundation of China (21273093, 21301041, 51476049)
the Natural Science Foundation of Heilongjiang Province of China (B201409)
the Doctoral Scientific Research Foundation of Harbin University of Commerce (13DL019)
