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J Mol Model. 2017 Oct 26;23(11):325. doi: 10.1007/s00894-017-3498-2.

Theoretically predicted ferrocene analogues with triplet aromatic CB5H5 ligands.

Author information

1
Research Center for Space Optical Engineering, Harbin Institute of Technology, Harbin, 150001, China.
2
Research Center for Space Optical Engineering, Harbin Institute of Technology, Harbin, 150001, China. mycong@hit.edu.cn.
3
School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo, Henan, 454000, China. zhaoruiqi@hpu.edu.cn.
4
School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun, 130022, China.
5
School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun, 130022, China. houjh163@163.com.

Abstract

Three ferrocene analogues, D 5h5-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.

KEYWORDS:

Ferrocene analogue; Sandwich compound; Triplet aromaticity

PMID:
29075854
DOI:
10.1007/s00894-017-3498-2

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