Wing Yip Scholar: Liwei Cao

MPhil in Chemical Engineering & Biotechnology

Liwei Cao

This year, I have been pursuing an MPhil by research degree in Department of Chemical Engineering and Biotechnology. Supervised by Professor Alexei Lapkin, my current MPhil project is focusing on organic chemistry reaction prediction, to be more specific, transition state metal catalyzed  C-H bond activation reaction. Selective carbon-hydrogen (C-H) activation reaction, which allows conversion of relative inexpensive and abundant alkanes and alkenes to the more sophisticated value-added molecules, is of great interest not only to organic chemists but also to chemical engineers. With a newly developed big data approach, knowledge of organic synthesis can be collected and analysed by network methods, to potentially identify novel transformations.

However, there remains a challenge of computational analysis of the feasibility of predicted novel transformations. In this research project, a computational approach has been developed to automatically generate and analyse the structures of the intermediates of palladium catalysed C-H activation reactions as well as to predict the final products, with the final aim of linking with network prediction of novel transformations in mind.

The palladium catalysed C-H functionalization reactions form an important synthetic methodology due to their wide scope and functional group tolerance. The application of the developed methodology allows the prediction of reactivity of various substrates differentiating between two major mechanisms of palladium C-H activation, namely the proton abstraction mechanism and the electrophilic aromatic substitution mechanism. Since palladium catalyst is typically used to perform numerous organic syntheses, this methodology, with some adjustments, can potentially be used to describe behaviour and utility of other transition metal catalysts.

The method has been successfully tested to choose the mechanism and rationalize regioselectivity of several examples from open literature reports. An attempt to predict new C-H activation reactions has been made, and the most reactive C-H bond as well as the suggested mechanism has been given. The data obtained as the output of the methodology can be used as an initial point for further experimental or computational studies of the C-H activation reactions as well as in process development.

Liwei Cao at a public science events
Liwei Cao at her Departmental stand at the Cambridge Science Festival

Moreover during this year, I have participated in various activities for the public communication of science. I have proactively pursued opportunities for presenting lectures, and participating in competitions organised within Churchill College and in the Department, and I joined in the Departmental stand during Cambridge Science Festival earlier in the year. Through those events, I not only advanced my knowledge and skills but also gained much joy.

Liwei Cao with her Churchill housemates on the steps of Churchill College outside the Porters' Lodge

Liwei Cao with her Churchill housemates on the steps of Churchill College.

Within Churchill College, the friendly atmosphere here helped me settle down in Cambridge so quickly. For the first time in my life, I became a bar tender, tried rowing, and attended Spring Ball. I always feel I am so lucky to have joined Churchill College and it is such an awesome experience. Also, I participated in several events to contribute to Churchill alumni networking, including the interviews with Mark Payne and  Xiaotian Fu. Those precious experiences make me so proud of being a Churchillian.

Liwei Cao with friends at the Churchill Spring Ball

Liwei Cao with friends at the Churchill Spring Ball.

Finally, I would like to express my gratitude towards Mr. Wing Yip. It is your generous support that has given me a chance of studying at The University of Cambridge. Thank you so much for your help. 

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