研究工作简介

通过理论计算方法研究以下问题：

(1)有机小分子或过渡金属催化的不对称反应的机理与立体选择性。

(2)新型功能有机分子的光电性质、磁学性质、芳香性、吸收/发射光谱等理化性质。

代表性成果：

1. Chao-Xian Yan, Fang-Ling Yang, Ka Lu, Xing Yang, Pan-Pan Zhou and Xiangfeng Shao. A semipinacol rearrangement of vinylogous α-ketol cocatalyzed by a cinchona-based primary amine and N-Boc-phenylglycines: mechanisms, roles of catalysts and the origin of enantioselectivity. Organic Chemistry Frontiers, 2020, 7: 1845-1861.

2. Chao-Xian Yan, Rui-Zhi Wu, Ka Lu, Fang-Ling Yang, Xiao-Shan Yang, Rui Wang, Xing Yang, Pan-Pan Zhou and Xiangfeng Shao. Why electrostatically enhanced thiourea is better than Schreiner’s thiourea in both catalytic activity and regioselectivity? Organic Chemistry Frontiers, 2019, 6: 1821-1831.

3. Chao-Xian Yan, Fang-Ling Yang, Ka Lu, and Pan-Pan Zhou. Organocatalytic Diels-Alder Reactions: Theoretical Perspective. General Chemistry, 2019, 5: 190014.

4. Chao-Xian Yan, Pan-Pan Zhou, Fang-Ling Yang, Rui-Zhi Wu, Xing Yang, Fan Yang and Xiangfeng Shao. Chiral bisoxazoline catalyzed decarboxylative aldol reactions between β-carbonyl acids and trifluoroacetaldehyde hemiacetals as well as trifluoroacetaldehyde: the mechanism, the origin of enantioselectivity and the role of a catalyst. Organic Chemistry Frontiers, 2018, 5: 2692-2709.

5. 闫超咸, 杨帆, 吴睿智, 周大刚, 杨兴, 周盼盼. 自然轨道福井函数和成键活性描述符应用于解释苯硫醌和1,3-二烯的[2+4]和[4+2]环加成反应中的成键机理. 物理化学学报, 2018, 34: 497-502.

6. Chao-Xian Yan, Fan Yang, Xing Yang, Da-Gang Zhou, and Pan-Pan Zhou. Insights into the Diels-Alder Reaction between 3‑Vinylindoles and Methyleneindolinone without and with the Assistance of HydrogenBonding Catalyst Bisthiourea: Mechanism, Origin of Stereoselectivity, and Role of Catalyst. Journal of Organic Chemistry, 2017, 82: 3046-3061.

7. Shitao Wang, Chaoxian Yan, Jihai Shang, Wenbo Wang, Chengshan Yuan, Hao-Li Zhang, and Xiangfeng Shao. Doping sumanene with both chalcogens and phosphorus(V): Onestep synthesis, coordination, and selective response toward AgI. Angewandte Chemie International Edition, 2019, 58: 3819-3823.

8. Dawei Cao, Chaoxian Yan, Panpan Zhou, Huiying Zeng and Chao-Jun Li. Hydrogen bonding promoted simple and clean photo-induced reduction of C-X bond with isopropanol. Chemical Communications, 2019, 55: 767-770.

9. Xinming Li, Baoxin Zhang, Chaoxian Yan, Jin Li, Song Wang, Xiangxu Wei, Xiaoyan Jiang, Panpan Zhou and Jianguo Fang. A fast and specific fluorescent probe for thioredoxin reductase that works via disulphide bond cleavage. Nature Communications, 2019, 10: 1-12.

10. Jibin Sun, Yantao Sun, Chaoxian Yan, Dongxu Lin, Zheng Xie, Shuyun Zhou, Chengshan Yuan, Hao-Li Zhang and Xiangfeng Shao. Remarkable nonlinear optical response of pyrazinefused trichalcogenasumanenes and their application for optical power limiting. Journal of Material Chemistry C, 2018, 6: 13114-13119.