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Updated: Dec 31, 2025

Accessing Valuable Ligand Supports for Transition Metals: A Modified, Intermediate Scale Preparation of 1,2,3,4,5-Pentamethylcyclopentadiene
Published on: March 20, 2017
Theoretically predicted ferrocene analogues with triplet aromatic CB5H5 ligands
Shuqing Zhang1, Yuhan Duan1, Mingyu Cong2
1Research Center for Space Optical Engineering, Harbin Institute of Technology, Harbin, 150001, China.
Abstract:
Three ferrocene analogues, D 5h (η5-CB5H5)2M (M = Fe2-, Co-, and Ni), with triplet aromatic CB5H5 ligands have been predicted at TPSSh/6-311+G(d,p) level. We find that the M atom interacts drastically with the two CB5H5 ligands through a nearly fully-filled 3d subshell, which is different from (η5-C5H5)2Fe. The natural population analyses suggest that (η5-CB5H5)2M have an unconventional charge distribution, i.e., the M atom is negatively charged, while the two boron rings are positively charged. The analyses of the electronic and dynamic stabilities indicate that (η5-CB5H5)2Co- is the most stable among (η5-CB5H5)2M. Thus, we theoretically confirm that the triplet aromatic CB5H5 cluster can be regarded as a potential new ligand. Our theoretical predictions are awaiting future experimental verification.
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