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学术报告：Spectral Signatures of Chirality, Chirality Recognition, and Chirality Transfer（Yunjie Xu）

发布日期:2015-10-08     浏览次数:次   

报告题目：Spectral Signatures of Chirality, Chirality Recognition, and Chirality Transfer

报告人：Yunjie Xu University of Alberta

报告时间：7月22日（星期三）10:30

报告地点：卢嘉锡楼202

 

欢迎各位老师和同学参加！

biwn必赢

2015年7月16日 

 

 

 

Yunjie Xu graduated from Xiamen U. with a B.Sc. in Chemistry and in Applied Mathematics and obtained her PhD from UBC. She started as an assistant professor at the University of Alberta in 2003 and quickly rose to the rank of full professor in 2010. In 2011, she became a Tier I (Senior) Canada Research Chair in Chirality and Chirality Recognition. Her research focuses on developing new spectroscopic strategies to characterize chirality and chiral recognition under a jet expansion condition, in solution, and at metal nanoparticles. She has published 118 refereed research articles in leading scientific journals including Science, Angew. Chem. Int. Ed., J. Am. Chem. Soc., J. Phys. Chem. Lett. and Phys. Rev. Lett. She is also the awardee of 2014 International Dr. Barbara Mez-Starck Prize for outstanding contributions in the field of experimental structural chemistry and molecular physics

 

Spectral Signatures of Chirality, Chirality Recognition, and Chirality Transfer

 

Yunjie Xu

 

Department of Chemistry, University of Alberta, Edmonton, AB, Canada, T6G 2G2

Email: yunjie.xu@ualberta.ca

 

 

 

Chirality, or “handedness”, is an intrinsic property of most biological molecules, and chirality recognition events are at the heart of many biological functions. Noncovalence interactions involving chiral molecules and water molecules play an essential role in life sciences since nearly all important biomolecules are chiral and most biological events take place in an aqueous environment. Our research focuses on applying and developing new spectroscopic tools to determine chirality and to establish chirality recognition models at the molecular level.

Chiroptical spectroscopy, such as electronic circular dichroism (ECD) and vibrational CD (VCD), can provide not only rich structural information such as absolute configuration and conformational distribution of chiral molecules in solution, but also important insights into how they interact with each other and with solvent molecules. I will discuss our recent ECD and VCD studies of a series of transition metal complexes,1 a triple axial binaphthyl based ligand,2 and chiral amine borane complexes.3 The effects of solvent and concentration on the resulting helicity and conformational distribution will be emphasized and the unique VCD spectral signatures for dihydrogen bonds will be highlighted.

In the second part, I will focus on the water hydrogen-bonding network surrounding a chiral molecule and our proposed “clusters-in-a-liquid” approach for simulating chiroptical spectra in water. The link between the small gas phase clusters and the solvation model4,5 and the importance of including the bulk water environment using the polarizable continuum model6 will be discussed. Simulated VCD and Raman optical activity (ROA) spectra of carbohydrates in water using this approach will be presented.

This work was funded by the University of Alberta, the Natural Sciences and Engineering Research Council (NSERC) of Canada, Canada Foundation for Innovation, Alberta Enterprise and Advanced Education, and Compute Canada. YX holds a Tier I Canada Research Chair in Chirality and Chirality Recognition.

[1] Z. Dezhahang, M. R. Poopari, J. Cheramy, Y. Xu, Inorg. Chem. 2015, 54, 4539; C. Merten, R. McDonald, Y. Xu, Inorg. Chem. 2014, 53, 3177.

[2] Z. Dezhahang, M. R. Poopari, F. E. Hernández, C. Diaz, Y. Xu, Phys. Chem. Chem. Phys. 2014, 16, 12959.

[3] C. Merten, C. J. Berger, R. McDonald, Y. Xu, Angew. Chem. Int. Ed. 2014, 53, 9940.

[4] J. Thomas, O. Sukhorukov, W. Jäger, Y. Xu, Angew. Chem. Int. Ed. 2014, 53, 1156.

[5] C. Merten, Y. Xu, Angew. Chem. Int. Ed. 2013, 52, 2073; J. Thomas, O. Sukhorukov, W. Jäger, Y. Xu, Angew. Chem. Int. Ed. 2013, 52, 4402.

[6] M. R. Poopari, P. Zhu, Z. Dezhahang, Y. Xu, J. Chem. Phys. 2012, 137, 194308/1-7.

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