Xiaotai Wang Photo
Department of Chemistry

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

Office Location:
Science Building
Room 4129 A

Expertise Areas:
Organometallic and Inorganic Chemistry

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 (2014 - present)

Guo, J.; Yang, W.; Zhang, D.; Wang, S.-G.; Wang, X. Mechanistic Insights into Formation of All-Carbon Quaternary Centers via Scandium-Catalyzed C-H Alkylation of Imidazoles with 1,1-Disubstituted Alkenes. J. Org. Chem. 2021, 86, 4598-4606.

Bian; J.-H.; Tong, W.-Y.; Pitsch, C. E.; Wu, Y.-B.; Wang, X. Mechanism of nickel-catalyzed direct carbonyl-Heck coupling reaction: the crucial role of second-sphere interactions. Dalton Trans. 2021, 50, 2654-2662.

Tao, X.; Chen, Y.; Yin, Z.; Guo, J.; Wang, X.; Gong, H. Access to α-Amino Acids via Ni-Catalyzed Reductive Vinylation and Arylation of α-Pivaloyloxy Glycine. Chem. Sci. 2021, 12, 220–226.

Xie, H.; Guo, J.; Wang, Y.-Q.; Wang, K.; Guo, P.; Su, P.-F.; Wang, X.; Shu, X.-Z. Radical Dehydroxylative Alkylation of Tertiary Alcohols by Ti Catalysis. J. Am. Chem. Soc. 2020, 142, 16787–16794.

Guo, J.; Zhang, D.; Wang, X. Mechanistic Insights into Hydroformylation Catalyzed by Cationic Cobalt(II) Complexes: In Silico Modification of the Catalyst System. ACS Catal. 2020, 10, 13551–13559.

Guo, J.; Phan, H. D.; Wu, Y.-B.; Zhang, D.; Wang, X. Mechanism of Cobalt-Catalyzed Direct Aminocarbonylation of Unactivated Alkyl Electrophiles: Outer-Sphere Amine Substitution To Form Amide Bond. ACS Catal. 2020, 10, 1520–1527.

Tong, W.-Y.; Ly, T. D.; Zhao, T.-T.; Wu, Y.-B.; Wang, X. Mechanism of C–P bond formation via Pd-catalyzed decarbonylative phosphorylation of amides: insight into the chemistry of the second coordination sphere. Chem. Comm. 2020, 56, 113–116.

Feng, W.; Wang, T.; Liu, D.; Wang, X.; Dang, Y. Mechanism of the Palladium-Catalyzed C(sp3)−H Arylation of Aliphatic Amines: Unraveling the Crucial Role of Silver(I) Additives. ACS Catal. 2019, 9, 6672–6680.

Tong, W.-Y.; Zhao, T.-T.; Zhao, X.-F.; Wang, X.; Wu, Y.-B.; Yuan, C. Neutral nano-polygons with ultrashort Be–Be distances. Dalton Trans. 2019, 48, 1580215809.

Zhao, T.-T.; Zhao, X.-F.; Bian, J.-H.; Tong, W.-Y.; Jin, B.; Wang, X.; Yuan, C.; Wu, Y.-B. Computational design of species with ultrashort Be–Be distances using planar hexacoordinate carbon structures as the templates. Dalton Trans. 2019, 48, 6581–6587.

Wang, X.; Ma, G.; Peng, Y.; Pitsch, C. E.; Moll, B. J.; Ly, T. D.; Wang, X.; Gong, H. Ni-Catalyzed Reductive Coupling of Electron-Rich Aryl Iodides with Tertiary Alkyl Halides. J. Am. Chem. Soc. 2018, 140, 14490–14497.

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, 8, 7698–7709.

Zhao, X.-F.; Yuan, C.; Li, S.-D.; Wu, Y.-B.; Wang, X. Simulating the effect of a triple bond to achieve the shortest main group metal–metal distance in diberyllium complexes: a computational study. Dalton Trans. 2018, 47, 1446214467.

Zhao, X.-F.; Bian, J.-H.; Huang, F.; Yuan, C.; Wang, Q.; Liu, P.; Li, D.; Wang, X.; Wu, Y.-B. Stabilization of beryllium-containing planar pentacoordinate carbon species through attaching hydrogen atoms. RSC Adv. 2018, 8, 36521.

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.

CHEM 2031/2061 General Chemistry
CHEM 3011 Inorganic Chemistry
CHEM 3018 Inorganic Chemistry Laboratory
CHEM 4010/5010 Advanced Inorganic Chemistry
CHEM 5550 Applications of Group Theory in Chemistry