Doing Chemistry In Silico: Designing Molecules and Understanding Catalysis

题目：Doing Chemistry In Silico: Designing Molecules and Understanding Catalysis

活动时间：2020年1月14日下午3:30-4:30

活动地点：丰盛堂A402

主讲人：汪小泰 教授

主持人：柯卓锋 教授

报告摘要：

      We use computational methods to (1) design novel organometallic and coordination compounds and (2) study the mechanisms of important reactions, particularly transition metal-catalyzed organic transformations. Our research addresses the experimental–theoretical synergy and provides ideas and insights that will aid in the work of experimentalists. In this seminar, I will discuss the design of low-valent metal-metal bonded complexes, as well as the mechanisms of transition metal-catalyzed reactions, including stereoselective olefin metathesis, Heck-type C–C coupling, ligand-promoted C–H activation, reductive coupling of organic halides, and chemoselective aminocarbonylation of alkyl electrophiles.

Selected References

1. Guo, J.; Pham, H. D.; Wu, Y.-B.; Zhang, D.; Wang, X. “Mechanism of Cobalt-Catalyzed Direct Aminocarbonylation of Unactivated Alkyl Electrophiles: Outer-Sphere Amine Substitution to Form Amide Bond,” ACS Catal. 2019, DOI: 10.1021/acscatal.9b04736.

2. Wang, X.; Ma, G.; Peng, Y.; Pitsch, C. E.; Moll, B. J.; Ly, T. D.; Wang, X.; Gong, H. “Ni-Catalyzed Reductive Coupling of Electron-Rich Aryl Iodides with Tertiary Alkyl Halides,” J. Am. Chem. Soc. 2018, 140, 14490–14497.

3. Yuan, C.; Zhao, X.-F.; Wu, Y.-B.; Wang, X. “Ultrashort Beryllium–Beryllium Distances Rivalling Those of Metal–Metal Quintuple Bonds Between Transition Metals,” Angew. Chem. Int. Ed. 2016, 55, 15651–15655.

4. Dang, Y.; Qu, S.; Nelson, J. W.; Pham, H. D.; Wang, Z.-X.; Wang, X. “The Mechanism of a Ligand-Promoted C(sp³)–H Activation and Arylation Reaction via Palladium Catalysis: Theoretical Demonstration of a Pd(II)/Pd(IV) Redox Manifold,” J. Am. Chem. Soc. 2015, 137, 2006–2014.

报告人简介：

     汪小泰教授，于1995年获得美国弗吉尼亚大学博士学位，美国犹他大学和爱荷华州立大学博士后，现任美国科罗拉多大学丹佛校区（University of Colorado Denver）化学系教授。其中2004年-2005年担任美国麻省理工学院（MIT）化学系访问学者；2011年- 2012年担任中国科学院大学访问教授；2012年- 2014年担任美国科罗拉多大学化学系副主任。汪小泰教授的研究领域为：（1）金属有机均相催化反应机理的计算化学研究；（2）新型金属有机化合物及催化剂的计算、设计、合成、结构及性质研究；（3）配位聚合物（包括MOF）的设计、合成及性质研究。目前已在J. Am. Chem. Soc., Angew, Chem. Int, Ed. 等期刊发表SCI收录论文40多篇。主持由美国化学会石油研究基金会（ACS/PRF）和美国研究会（Research Corporation）资助的科研项目4项，另外还从Lexmark公司和高露洁公司获得横向经费。