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BIT Professor Xie Jing Publishes Collaborative Paper on Actinide Metals to Allow Aromaticity/ Antiaromaticity Coexistence in Nature

release date :2020-04-08 03:43:00  |   [ close window ]ViewCount:

  Beijing Institute of Technology, April 8th, 2020: Recently, professor Jing Xie, a young Teli scholar introduced by School of Chemistry and Chemical Engineering in Beijing Institute of Technology(BIT), co-publishes an article entitled “Actinide 2-metallabiphenylenes that satisfy Hückel’s Rule” (actinide metal substituted biphenyl compounds in accordance with “Hückel’s Rule”) in Nature (Nature 2020, 578, 563-597), actinide metals allow aromatic and antiaromatic rings to coexist. Professor Xie Jing is the co-first author of the paper, responsible for the theoretical calculation part of the paper, which is conducted in collaboration with the research group Jaqueline L. Kiplinger of Los Alamos National Laboratory and professor Laura Gagliardi of University of Minnesota.

  Aromaticity and antiaromaticity are important concepts in organic chemistry(defined by Hückel’s Rule), the biphenyl molecule has both aromatic and anti-aromatic rings. Biphenyl analogues, a compound in which a benzene ring has been replaced by a different (4n + 2) π-electron system, have so far been associated only with organic compounds. There is no report on the compounds involving metal atoms with both aromaticity and antiaromaticity, and the attempt to prepare zirconium-substituted biphenyl compounds has not been successful. Dr Pagano, of Kiplinger's group, and Dr Jing Xie, of Gagliardi's group, wonder whether the 5f electrons of actinides, which are highly delocalized, contribute to the formation of metal biphenyl compounds. The actinides are members of the group 5f in the seventh period, all synthetic except actinium, thorium, protactinium, and uranium, which are generally unstable and possess radionuclide. By reducing actinide metallocene, this work synthesizes the first biphenyl compounds substituted by actinide metals, which has three nearly planar ring structures. The 5f orbital of actinides promotes the coupling of c-c bond to form a ring structure of cyclobutadiene with antiaromaticity, which injects new contents into the periodic table. Dr Jing Xie makes a theoretical calculation of the compound’s electronic structure. Nuclear magnetic resonance spectroscopy experiment and nucleus-independent chemical shift calculation provide evidence that this compound contains an antiaromatic cyclobutadiene ring and an aromatic benzene ring. In the five-membered ring, in which the actinide metal uranium participates, the 5f electron delocalizes, and the U-C bond is covalent to some extent. In addition, spectroscopic experiment, analysis of Kohn–Sham molecular orbital compositions and natural bond orbital calculations all suggest the covalency and electron delocalization of f2 electrons of uranium with carbon-containing ligands.

Figure 1. a. Actinide metals substituted biphenyl compounds exhibit antiaromatic four-membered ring and aromatic five-membered ring. b. Synthetic route. c. Natural bond orbitals (NBO) displays the U-C Sigma bond.

  This work first synthesizes and characterizes metal-containing biphenyl compounds by using the electron delocalization of actinide 5f, which enables the coexistence of antiaromaticity and aromaticity and expands the understanding of actinides, injecting new contents into the periodic table. The possible chemical reactions of the new compounds synthesized in this paper need to be further studied.

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Brief introduction to the author:

  Professor Jing Xie, 2006 – 2010 in Beijing Normal University, bachelor; 2020 – 2015 in Texas Tech University, doctor; 2015 – 2019 in University of Minnesota, postdoctor;  2019, she was elected to BIT Teli Young Fellow Recruitment Program, in March 2019, she joined the team of Professor Zesheng Li from School of Chemistry and Chemical Engineering.

  Her research interests are computational chemistry, including the use of direct kinetics to simulate the kinetic processes of chemical reactions in the gas phase, the exploration of reaction mechanisms, and microsolvation; electronic structure calculation of heavy metal compounds and clusters; calculation of cathode material and electrolyte for lithium-sulfur battery. She is now in charge of the National Natural Science Foundation Youth Fund, and "High-level Talent Research Initiative" program of BIT. Up to now, she has published more than 20 papers in such academic journals as Science, Nature, Acc. Chem. Res., j. Am. Chem. Soc., Angew. Chem. Int. Ed., Chem. Sci., Nature., j. Phys. Team website:


News Source: School of Chemistry and Chemical Engineering 
Editor: News Agency of BIT  
Translator: News Agency of BIT, Liu Lirui

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