研究领域
以理论计算为主，实验研究为辅，理论计算和实验研究相结合。运用理论计算化学工具研究有机催化反应的机理，深入理解和解释所得实验结果，为进一步优化实验条件和发展新催化剂提供理论依据和思路；通过实验研究为理论计算明确实验上的难点和关键，校正理论计算结果，验证（或推翻）理论预测；研究过程中不断调整实验和理论计算的研究方向。遵循 “解释→预测→设计→验证” 的研究道路，发现和构思新的催化策略和催化思想，设计和发展新的催化剂和催化反应。研究兴趣主要集中在（但不限于）如下领域 ：
1. 金属有机催化反应选择性的影响因素及调控方法的研究，如脱氢偶联反应，脱氧脱水反应，加氢反应，烯烃/炔烃复分解反应，聚合反应等
2. 过渡金属 (尤其是便宜过渡金属Fe, Co, Ni, Zn等)催化的C-H 键的活化和C-X键的偶联
3. 过渡金属催化的小分子活化，比如CO2的还原，H2，N2和CH4的活化
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Liu, R.-Z.; Li, J.; Sun, J.; Liu, X.-G.; Qu, S.*; Li, P.*; Zhang, B*. "Generation and Reactivity of Amidyl Radicals: Manganese-Mediated Atom-Transfer Reaction" Angew. Chem. Int. Ed. 2020, 59, 4428-4433. DOI: 10.1002/anie.201913042
Li, J.; Qu, S.; Zhao, W*. "Rhodium-Catalyzed Remote C(sp3)−H Borylation of Silyl Enol Ethers" Angew. Chem. Int. Ed. 2020, 59, 2360-2364. DOI: 10.1002/ange.201913281
Qu, S.*; Cramer, C. J. "Mechanistic Study of Cp*CoIII/RhIII-catalyzed Directed C-H Functionalization with Diazo Compounds" J. Org. Chem. 2017, 82, 1195-1204. DOI: 10.1021/acs.joc.6b02962 （ESI 高被引论文）
Ono, T.; Qu, S.; Johnson, M.; Cramer, C. J.*; Llobet, A*. "Hydrogenative Carbon Dioxide Reduction Catalyzed by Mononuclear Ruthenium Polypyridyl Complexes: Discerning between Electronic and Steric Effects" ACS Catal. 2017. DOI: 10.1021/acscatal.7b00603 (共同一作)
Qu, S.; Dang, Y.; Song, C.; Wen, M.; Huang, K.-W.; Wang, Z.-X*. "Catalytic Mechanisms of Direct Pyrrole Synthesis via Dehydrogenative Coupling Mediated by PNP-Ir or PNN-Ru Pincer Complexes: Crucial Role of Proton-transfer Shuttles in the PNP-Ir system" J. Am. Chem. Soc. 2014, 136, 4974-4991. DOI: 10.1021/ja411568a
Ye, F.; Qu, S.; Zhou, L.; Peng, C.; Wang, C.; Cheng, J.; Hossain, M. L.; Liu, Y.; Zhang, Y.; Wang, Z.-X.*; Wang, J*. "Palladium-Catalyzed C–H Functionalization of Acyldiazomethane and Tandem Cross-Coupling Reactions" J. Am. Chem. Soc. 2015, 137, 4435-4444. DOI: 10.1021/ja513275c (共同一作)
Xia, Y. ; Qu, S.; Xiao, Q. ; Wang, Z.-X.*; Qu, P.; Chen, L.; Liu, Z.; Tian, L.; Huang, Z.; Zhang, Y.; Wang, J*. "Palladium-Catalyzed Carbene Migratory Insertion Using Conjugated Ene-Yne-Ketones as Carbene Precursors" J. Am. Chem. Soc. 2013, 135, 13502-13511. DOI: 10.1021/ja4058844 (共同一作)
Qu, S.; Dang, Y.; Song, C.; Guo, J.; Wang, Z-X*. "Depolymerization of Oxidized Lignin Catalyzed by Formic Acid Exploits an Unconventional Elimination Mechanism Involving 3c–4e Bonding: A DFT Mechanistic Study" ACS Catal. 2015, 5, 6386-6396. DOI: 10.1021/acscatal.5b01095
Qu, S.; Dai, H.; Dang, Y.; Song, C.; Wang, Z.-X.*; Guan, H. "Computational Mechanistic Study of Fe-Catalyzed Hydrogenation of Esters to Alcohols: Improving Catalysis by Accelerating Pre-catalyst Activation with a Lewis Base" ACS Catal. 2014, 4, 4377-4388. DOI: 10.1021/cs501089h
Qu, S.; Dang, Y.; Wen, M.; Wang, Z.-X*. "Mechanism of the Methyltrioxorhenium- Catalyzed Deoxydehydration of Polyols: A New Pathway Revealed" Chem.-Eur. J. 2013, 19, 3827-3832. DOI: 10.1002/chem.201204001
Lu, Y.; Liu, Z.; Guo, J.; Qu, S.; Zhao, R.; Wang, Z.-X*. "A DFT Study Unveils the Secret of How H2 is Activated in the N-formylation of Amines with CO2 and H2 Catalyzed by Ru (II) Pincer Complexes in the Absence of Exogenous Additives" Chem. Commun. 2017, 53, 12148-12151. DOI: 10.1039/C7CC06795J
Guo, J.; Deng, X.; Song, C.; Lu, Y.; Qu, S.; Dang, Y.; Wang, Z.-X*. "Differences Between the Elimination of Early and Late Transition Metals: DFT Mechanistic Insights into the Titanium-Catalyzed Synthesis of Pyrroles from Alkynes and Diazenes" Chem. Sci. 2017, 8, 2413- 2425. DOI: 10.1039/C6SC04456E
Dang, Y.; Qu, S.; Tao, Y.; Deng, X.; Wang, Z.-X*. "Mechanistic Insight into Ketone α-Alkylation with Unactivated Olefins via C–H Activation Promoted by Metal–Organic Cooperative Catalysis (MOCC): Enriching the MOCC Chemistry" J. Am. Chem. Soc. 2015, 137, 6279-6291. DOI: 10.1021/jacs.5b01502
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. DOI: 10.1021/ja512374g
Dang, Y.; Qu, S.; Wang, Z.-X. *; Wang, X*. "A Computational Mechanistic Study of an Unprecedented Heck-Type Relay Reaction: Insight into the Origins of Regio- and Enantioselectivities" J. Am. Chem. Soc. 2014, 136, 986-998. DOI: 10.1021/ja410118m
Dang, Y.; Qu, S.; Tao, Y.; Song, C.; Wang, Z.-X*. "Mechanistic Origins of Chemo- and Regioselectivity of Ru(II)-Catalyzed Reactions Involving ortho-Alkenylarylacetylene, Alkyne, and Methanol: The Crucial Role of a Chameleon-like Intermediate" J. Org. Chem. 2014, 79, 9046-9064. DOI: 10.1021/jo501399x
Song, C.; Qu, S.; Tao, Y.; Dang, Y.; Wang, Z.-X*. "DFT Mechanistic Study of RuII-Catalyzed Amide Synthesis from Alcohol and Nitrile Unveils a Different Mechanism for Borrowing Hydrogen" ACS Catal. 2014, 4, 2854-2865. DOI: 10.1021/cs5008156
Chen, T.; Li, H.; Qu, S.; Zheng, B.; He, L.; Lai, Z.; Wang, Z.-X.*; Huang, K.-W*. "Hydrogenation of Esters Catalyzed by Ruthenium PN3-Pincer Complexes Containing an Aminophosphine Arm" Organometallics 2014, 33, 4152-4155. DOI: 10.1021/om500549t
Dang, Y.; Qu, S.; Wang, Z.-X. *; Wang, X*. "Mechanism and Origins of Z Selectivity of the Catalytic Hydroalkoxylation of Alkynes via Rhodium Vinylidene Complexes to Produce Enol Ethers" Organometallics 2013, 32, 2804-2813. DOI: 10.1021/om400227u
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