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University of Colorado Denver College of Liberal Arts and Sciences

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Faculty & Staff Directory

Xiaotai Wang, Ph.D.

​Associate Professor

Email: Xiaotai Wang
Office Location: Science Building 4129 A
Phone: (303) 556-6711
Fax: (303) 556-4776
Office hours:
M 12:30-1:30PM
W 3:30-4:30PM
Or by appointment

Area of Expertise:
Inorganic & Organometallic Chemistry

Postdoc, Iowa State University, 1996-1997  

Postdoc, University of Utah, 1994-1996

Ph.D., Chemistry, University of Virginia, 1994

​Current research interests:

  • Computational mechanistic studies of transition metal-catalyzed synthetically useful organic reactions
  • Computationally aided design, synthesis, and reactivity of novel organometallic compounds
  • Synthesis and properties of metal-organic frameworks (MOFs)
Dr. Wang received training in the areas of inorganic and organometallic chemistry that deal with the synthesis and reactivity of organotransition metal complexes. He began his independent career at CU Denver in 1997, and studied the synthesis, structures, and properties of metal-organic frameworks (MOFs). He recently entered the field of computational chemistry with a focus on DFT modeling of inorganic and organometallic structures and reactions in relation to molecular catalysis. Dr. Wang has been a visiting scientist at MIT and a visiting professor at the Chinese Academy of Sciences.

​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, DOI: 10.1021/ja512374g.

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. “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

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.

Li, H.; Wang, X.; Wen, M.; Wang, Z.-X. “Computational Insight into the Mechanism of Selective Imine Formation from Alcohol and Amine Catalyzed by the Ruthenium(II)-PNP Pincer Complex,” Eur. J. Inorg. Chem. 2012, 5011–5020.

Li, H.; Wang, X.; Huang, F.; Lu, G.; Jiang, J.; Wang, Z.-X. “Computational Study on the Catalytic Role of Pincer Ruthenium(II)-PNN Complex in Directly Synthesizing Amide from Alcohol and Amine: The Origin of Selectivity of Amide over Ester and Imine,” Organometallics 2011, 30, 5233–5247.

Lan, A.; Chen, L.; Yuan, D.; Huang, Y.; Hong, M.; Wang, X. “Three-Component Reactions Leading to 2D and 3D Metal–Organic Frameworks Assembled on Dinickel-Carboxylate Secondary Building Units,” Polyhedron 2011, 30, 47–52.

​General Chemistry
Inorganic Chemistry
Inorganic Chemistry Laboratory
Advanced Inorganic Chemistry
Applications of Group Theory in Chemistry