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University of Colorado Denver College of Liberal Arts and Sciences

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Publications

Xiaotai Wang


​1.    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.

2.    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.

3.    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.

4.    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.

5.    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.

6.    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.

7.    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.

8.    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.

9.    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.

10.    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.

11.    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.

12.    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.

13.    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.

14.    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.

15.    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.