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Exploring Chemistry Dually Driven by Molecular Orbital Interactions and Machine Learning: Case Studies from Unconventional Aromaticity to Dinitrogen Activation in Organometallics

Orbital interactions and machine learning play an important role in understanding structure, bonding and reaction mechanisms in chemistry. This seminar will highlight an importance of such a joint strategy in some case studies by discovering unconventional aromaticity as well as predicting dinitrogen activation followed by experimental verifications.

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References

1.  π-Aromaticity Dominating in a Saturated Ring: Neutral Aromatic Silicon Analogues of Cyclobutane-1,3-diyls. Yang Li, Shicheng Dong, Junjie Guo, Yazhou Ding, Jianying Zhang, Jun Zhu*, Chunming Cui*, J. Am. Chem. Soc. 2023, 145, 21159-21164.
2. The application of aromaticity and antiaromaticity to reaction mechanisms. Qin Zhu, Shuwen Chen, Dandan Chen, Lu Lin, Kui Xiao, Liang Zhao, Miquel Sola, Jun Zhu*, Fundam. Res. 2023, 3, 926-938.
3. Long Wang*, Lu Lin, Jingjing Yang, Yishi Wu, Hua Wang, Jun Zhu*, Jiannian Yao, and Hongbing Fu*, Singlet Fission in a Pyrrole-Fused Cross-Conjugated Skeleton with Adaptive Aromaticity. J. Am. Chem. Soc. 2020, 142, 10235–10239.
4. Ting Shen, Dandan Chen, Lu Lin, and Jun Zhu*, Dual Aromaticity in Both the T0 and S1 States: Osmapyridinium with Phosphonium Substituents. J. Am. Chem. Soc. 2019, 141, 5720-5727.
5. Dandan Chen, Qiong Xie, and Jun Zhu*, Unconventional Aromaticity in Organometallics: The Power of Transition Metals. Acc. Chem. Res. 2019, 52, 1449-1460.

Biography

Dr. Jun ZHU is currently a professor at the School of Science and Engineering, The Chinese University of Hong Kong, Shenzhen. He obtained the bachelor and master’s degree from Department of Chemistry, Xiamen University in 2000 and 2003, respectively, followed by the doctor of philosophy from Department of Chemistry, the Hong Kong University of Science and Technology in 2007. Then he pursued postdoctoral studies at Dan Yang’s group, the University of Hong Kong and Henrik Ottosson’s group, Uppsala University, respectively. He joined Xiamen University in 2010 to start the independent career and was promoted to a full professor in 2018. He moved to The Chinese University of Hong Kong, Shenzhen in 2023. He has been funded by seven projects of the National Natural Science Foundation of China (NSFC) at different levels including the highly competitive key project. He has an extensive experience in computational organometallic chemistry including analyses of novel structures, bonding (aromaticity) and reaction mechanisms via theoretical calculation with more than 200 SCI-indexed publications in high impact journals such as Accounts of Chemical Research, Nature Chemistry, Nature Communications, Journal of the American Chemical Society and Angewandte Chemie International Edition etc. He received various awards including the Top-Notch Young Talents of China (2014), the Leading Talents in the Fujian Province (2015), the Second Prize of the National Natural Science (the third authorship, 2020), the Leading Talents of China (2023) and the World’s Top 2% Scientists (2023 and 2024).