Bonding modes in bis(benzene)beryllium(0): A density functional and Moller-Plesset computational investigation

作者：Pitch Gregory M; Zoellner Robert W^*

来源：Inorganica Chimica Acta, 2018, 470: 68-73.

DOI：10.1016/j.ica.2017.03.029

• Sandwich complex
• Organoberyllium
• Density functional
• Bis(benzene)beryllium(0)
• Hapticity
• Moller-Plesset

Density functional calculations at the B3LYP/6-311+G** and omega B97X-D/6-311+G** levels of theory and Moller-Plesset calculations at the MP2/6-311+G** level of theory predict that bis(benzene)beryllium(0) may adopt three different structures: syn- and anti-bis(1,2-eta(2)-benzene) beryllium(0) and (1,2-eta(2)-benzene)(1,2,3,4-eta(4)-benzene)beryllium(0); the latter is the most stable structure. Significant charge transfer from the beryllium atom to the benzene rings is observed in all structures. Due to the relatively large energy differences between the three different structures, the molecules are unlikely to be fluxional at room temperature.

• 出版日期2018-1-30