Department of Chemistry
A headshot

Michael Hall
Davidson Chair in Science

Department of Chemistry
Texas A&M University
College Station, TX 77843-3255

P: 979-845-1843
F: 979-845-6077

Researcher ID

Current Activities

Our group applies "state-of-the-art" theoretical techniques to chemical problems of experimental interest in inorganic, organometallic, biological, and materials chemistry.

Methane is an underutilized commodity; would be a much more useful and valuable resource if it could be easily converted to other hydrocarbons such as ethylene. Such goals are the impetus for many research groups to study C-H bond activation. Detailed kinetics of the early stages of the C-H bonds activated by a tris-pyrazolylborate(Tp) rhodium carbonyl show the formation of two successive intermediates. Our preliminary calculations have identified these as a weakly solvated trihapto-Tp followed by a more strongly solvated dihapto-Tp complex, an interpretation that is quite different from the original ones suggested in the experimental work. Recent work has explained the unexpected dramatic change in C-H activation rates for cyclohexane vs. cycloheptane.

Much of our recent work has involved new developments in transition metal polyhydride complexes, particularly the transformation between non-classical dihydrogen complexes and classical hydrides. Among several studies are the recently reported, unexpected protonation of some group 6d pentahydrides. Oxygen transfer and insertion reactions are being examined in a model system that mimics enzymes. The stability and structure of transition metal carbon clusters, particularly the MCx systems studied by mass spectroscopy and the growth of MxCy clusters, are being investigated.

Because it would be valuable way to store solar energy, water splitting and the reduction of protons to hydrogen continue to be a major interest. Thus, much study has bee applied to understand how the enzyme, Hydrogenase, and related model complexes perform this reaction. Recent work has shown how the electron storage capacity of the nitrosyl ligand moderates the mechanism for electrochemical hydrogen production.

In addition to the nitrosyl ligand, other non-innocent ligands supported by transition metals play key roles in many important catalytic transformations. Recently, we have shown that the diazabutadiene ligand supported by ruthenium transforms methanol to carbon dioxide and hydrogen by a mechanism that involves proton and hydride transfers to the ligand framework rather than the metal. Thus, the transition metal plays the 'spectator' role in this system, which could be utilized for converting hydrogen into a liquid fuel.

Educational Background

B. S., 1966, Juniata College

Ph. D., 1971, University of Wisconsin, Madison

AEI Research Fellow, 1971-72, University of Manchester

Research Associate, 1973-74, Univ. of Wisconsin

Selected Publications

  • "Kinetic and Computational Analysis of CO Substitution in a Dinuclear Osmium Carbonyl Complex: Intersection between Dissociative and Dissociative-Interchange Mechanisms", Zachary M. Martinez, Tucker M. Folsom, Yicheng Tong, Ashley K. Archambeau, Donald J. Darensbourg, Michael B. Hall, Cynthia B. Powell, and Gregory L. Powell, Inorganic Chemistry, 2022, 61, 246-253. (DOI: 10.1021/acs.inorgchem.1c02797)
  • "Full Conformational Analyses of the Ultrafast Isomerization in Penta-coordinated Ru(S2C2(CF3)2)(CO)(PPh3)2: One Compound, Two Crystal Structures, Three CO Frequencies, 24 Stereoisomers, and 48 Transition States", Hao Tang, Tyler M. Porter, Clifford P. Kubiak, and Michael B. Hall, Inorganic Chemistry 2020, 59, 11757'11769. (DOI: 10.1021/acs.inorgchem.0c01708).
  • "Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time-resolved Infrared Spectroscopic Study", Jia Guan, Alisdair Wriglesworth, Xue Zhong Sun, Edward N. Brothers, Snežana D. Zarić, Meagan E. Evans, William D. Jones, Michael Towrie, Michael B. Hall, and Michael W. George, Journal of the American Chemical Society, 2018, 140, 1842–1854 (DOI: 10.1021/jacs.7b12152).
  • "Biomimetics of [NiFe]-Hydrogenase: Nickel- or Iron-Centered Proton Reduction Catalysis?" Hao Tang and Michael B. Hall, Journal of the American Chemical Society, 2017, 139, 18065–18070 (DOI: 10.1021/jacs.7b10425).
  • "Role of the Chemically Non-Innocent Ligand in the Catalytic Formation of Hydrogen and Carbon Dioxide from Methanol and Water with the Metal as the Spectator", Haixia Li and Michael B. Hall, Journal of American Chemical Society, 2015, 137, 12330–12342 (DOI: 10.1021/jacs.5b07444).