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Xiaotai Wang, Ph.D.




Office Location:
SI 4129A

Office Hours:
M/W: 11:00-12:00PM, or by appointment

Phone: 303-315-7645

Fax: 303-315-7633

Department of Chemistry »

Expertise Areas:
Organometallic and Inorganic Chemistry

My Addresses:

Mailing Address:
Department of Chemistry
Campus Box 194, P.O. Box 173364
Denver, CO 80217-3364

Physical Location:
Renovated Science Building
1151 Arapahoe Street
Room 3071
Phone: (303) 556-3259
Fax: (303)-556-4776

Ph.D., Chemistry, University of Virginia, 1994
Postdoc, University of Utah, 1994-1996
Postdoc, Iowa State University, 1996-1997  

Dr. Wang carried out doctoral and postdoctoral research on the synthesis and reactivity of organometallic and coordination compounds.  He began his independent career at CU Denver in 1997, and studied the synthesis, structures, and properties of metal-organic frameworks (MOFs).  He has been studying computational organometallic chemistry in recent years, with interests in elucidating the mechanisms of important catalytic reactions (olefin metathesis, C-H functionalization, etc.) and designing synthetically viable novel molecules.  Dr. Wang has been a visiting scholar at MIT and the Chinese Academy of Sciences.

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.

Recent Publications (2012-present)

Liu, W.; Zheng, J.; Liu, Z.; Hu, W.; Wang, X.; Dang, Y. "How Does Palladium–Amino Acid Cooperative Catalysis Enable Regio- and Stereoselective C(sp3)–H Functionalization in Aldehydes and Ketones? A DFT Mechanistic Study," ACS Catal. 2018, DOI: 10.1021/acscatal.8b02281. 

Zhu, Y.; He, W.; Wang, W.; Pitsch, C. E.; Wang, X.; Wang, X. "Enantioselective Tandem Cyclization of Alkyne-Tethered Indoles Using Cooperative Silver(I)/Chiral Phosphoric Acid Catalysis," Angew. Chem. Int. Ed. 2017, 56, 12206–12209.

Pitsch, C. E.; Wang, X. “Aluminum(I) β-Diketiminato Complexes Activate C(sp2)–F and C(sp3)–F Bonds by Different Oxidative Addition Mechanisms: A DFT Study,” Chem. Comm. 2017, 53, 8196–8198.

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.

Deng, X.; Dang, Y.; Wang, Z.-X.; Wang, X. “How Does an Earth-Abundant Copper-Based Catalyst Achieve Anti-Markovnikov Hydrobromination of Alkynes? A DFT Mechanistic Study,” Organometallics 2016, 35, 1923−1930.

Wang, X.;Wang, Q.; Yuan, C.; Zhao, X.-F.;Li, J.-J.; Li, D.; Wu, Y.-B.; Wang, X. “The degree of π electron delocalization and the formation of 3D-extensible sandwich structures,” Phys. Chem. Chem. Phys. 2016, 18, 11942−11950.

Yuan, C.; Wu, Y.-B.; Wang, X. “N-Heterocyclic Carbene-Stabilized Homoatomic Lithium(0) Complexes with a Lithium–Lithium Covalent Bond: a Theoretical Design and Characterization,” Inorg. Chem. Comm. 2016, 63, 61–64.

Zhao, X.-F.; Yuan, C.-X.; Wang, X.; Li, J.-J.; Wu, Y.-B.; Wang, X. “Computational Design of Organometallic Oligomers Featuring 1,3-Metal-Carbon Bonding and Planar Tetracoordinate Carbon Atoms,” J. Comput. Chem. 2016, 37, 296–303.

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.

Guo, J.-C.; Ren, G.-M.; Miao, C.-Q.; Tian, W.-J.; Wu, Y.-B.; Wang, X. “CBe5Hnn–4 (n = 2–5): Hydrogen-Stabilized CBe5 Pentagons Containing Planar or Quasi-Planar Pentacoordinate Carbons,” J. Phys. Chem. A 2015, 119, 13101–13106.

Dang, Y.; Qu, S.; Wang, Z.-X.; Wang, X. “A Computational Mechanistic Study of an Unprecedented Heck-Type Relay Reaction: Insight into the Regio- and Enantioselectivities,” J. Am. Chem. Soc. 2014, 136, 986−998.

Nelson, J. W.; Grundy, L. M.; Dang, Y.; Wang, Z.-X.; Wang, X. “Mechanism of Z-Selective Olefin Metathesis Catalyzed by a Ruthenium Monothiolate Carbene Complex: A DFT Study,”  Organometallics 2014, 33, 4290–4294.

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.

Wang, X.; San, L. K.; Nguyen, H.; Shafer, N. M.; Hernandez, M. T.; Chen, Z. “Alkaline Earth Metal–Organic Frameworks Supported by Ditopic Carboxylates,” J. Coord. Chem. 2013, 66, 826−835.

Dang, Y.; Wang, Z.-X.; Wang, X. “Does the Ruthenium Nitrato Catalyst Work Differently in Z-Selective Olefin Metathesis? A DFT Study,” Organometallics 2012, 31, 8654−8657.

Dang, Y.; Wang, Z.-X.; Wang, X. “A Thorough DFT Study of the Mechanism of Homodimerization of Terminal Olefins through Metathesis with a Chelated Ruthenium Catalyst: from Initiation to Z-Selectivity to Regeneration,” Organometallics 2012, 31, 7222−7234.

General Chemistry

Inorganic Chemistry

Inorganic Chemistry Laboratory

Advanced Inorganic Chemistry
Applications of Group Theory in Chemistry

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