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

Inorganica Chimica Acta（2018）

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摘要

•Bis(benzene)beryllium(0) structures were investigated with density functional and Møller-Plesset methods.•The most stable structure is (1,2-η2-benzene)(1,2,3,4-η4-benzene)beryllium(0).•The bis(benzene)beryllium(0) structures are unlikely to interconvert or to be fluxional at room temperature.

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关键词

Sandwich complex,Organoberyllium,Density functional,Bis(benzene)beryllium(0),Hapticity,Møller-Plesset

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