Theoretically predicted ferrocene analogues with triplet aromatic CB 5 H 5 ligands

Three ferrocene analogues, D (η -CB H ) M (M = Fe , Co , and Ni), with triplet aromatic CB H ligands have been predicted at TPSSh/6-311+G(d,p) level. We find that the M atom interacts drastically with the two CB H ligands through a nearly fully-filled 3d subshell, which is different from (η -C H ) F...

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Published inJournal of molecular modeling Vol. 23; no. 11; p. 325
Main Authors Zhang, Shuqing, Duan, Yuhan, Cong, Mingyu, Zhao, Ruiqi, Chai, Haoyu, Guo, Jiayi, Ding, Shan, Hou, Jianhua
Format Journal Article
LanguageEnglish
Published Germany 26.10.2017
Subjects
Ferrocene analogue
Sandwich compound
Triplet aromaticity
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Summary:Three ferrocene analogues, D (η -CB H ) M (M = Fe , Co , and Ni), with triplet aromatic CB H ligands have been predicted at TPSSh/6-311+G(d,p) level. We find that the M atom interacts drastically with the two CB H ligands through a nearly fully-filled 3d subshell, which is different from (η -C H ) Fe. The natural population analyses suggest that (η -CB H ) M 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 (η -CB H ) Co is the most stable among (η -CB H ) M. Thus, we theoretically confirm that the triplet aromatic CB H cluster can be regarded as a potential new ligand. Our theoretical predictions are awaiting future experimental verification.
ISSN:0948-5023