Title: Endohedral Metallofullerenes: Interplay between Experiment and Theory

Speaker: Prof. Xiang Zhao, Xi’an Jiaotong University

Date: 2019-12-31 10:00 AM

Location: Room 202, Lujiaxi Building

Abstract：

Structural determination on the cage structures and metal positions is of great importance in the field of Endohedral Metallofullerenes (EMFs) chemistry, since these are essential in understanding the properties and considering the potential applications. However, as long as the fullerene cage becomes larger and distinct metal unit or cluster inside the carbon cage differs, the number of structural isomers increases dramatically and the behavior of EMFs varies significantly, Furthermore, because stability interchanges induced by the enthalpy-entropy interplay are possible, only the separation energy itself cannot predict relative stabilities in an isomeric system at high temperatures, resulting in large difficulty in determining the cage structure and investigating their properties. Recently, by means of a combined methodology of quantum chemistry and statistical mechanics, we studied several species of EMFs, including M@Cn, M2@Cn, and M3N@Cn. Our results reveal reasonable predictions on the cage structure of EMFs and may provide not only the profound understandings of electronic structures and specific chemical properties of EMFs but also the substantial supports to experimental observations.

Representative Publications:

(1) P. Zhao, S. F. Hu, X. Lu, X. Zhao*, Journal of Organic Chemistry, 2019, 84, 14571-14578.

(2) Y. X. Gu, Q. Z. Li, P. Zhao, X. Zhao*, Inorganic Chemistry, 2019, 58, 10629-10636.

(3) P. Zhao, X. Zhao*, M. Ehara, Inorganic Chemistry, 2018, 57, 2961-2964.

(4) W. W. Wang, J. S. Dang, X. Zhao*, S. Nagase, Nanoscale, 2017, 9, 16742-16748.

(5) Q.Z. Li, J.J. Zheng, X. Zhao*, S. Nagase, J. Org. Chem., 2017, 82, 6541-6549.

(6) R.S. Zhao, P. Zhao, M. Ehara, S. Nagase, X. Zhao*, J. Phys. Chem. C, 2016, 120, 1275-1283.

(7) P. Zhao, X. Zhao*, M. Ehara, Journal of Organic Chemistry, 2016, 81, 8169-8174.

(8) T. Yang, S. Nagase, T. Akasaka, JM. Poblet, K.N. Houk, M. Ehara, X. Zhao*, J. Am. Chem. Soc., 2015, 137, 6820-6828.

(9) P. Zhao, J. S. Dang, X. Zhao*, Phys.Chem.Chem.Phys. 2016, 18, 9709-9714.

(10) R. S. Zhao, X. Zhao*, X. Gao*, Chemistry - A European Journal, 2015, 21, 960-964.

(11) Q. Z. Li, J. J. Zheng, X. Zhao*, PhysChemChemPhys, 2015, 17, 20485-20489..

(12) H. Zheng, X. Zhao*, W. W. Wang, S. Nagase, Inorganic Chemistry, 2014, 53, 12911-12917.

(13) J. S. Dang, W. W. Wang, X. Zhao*, S. Nagase, Organic Letters, 2014, 16, 170-173.

(14) K. Yuan, Y. J. Guo, X. Zhao*, PhysChemChemPhys, 2014, 16, 27053-27064.

(15) H. Zheng, J. J. Zheng, L. He, X. Zhao*, J. Phys. Chem. C, 2014, 118, 24723-24729.