Michael Leland McKee

Professor

Professional Training and degrees:

B.S Chemistry from Lamar University (1971)

Ph.D. Chemical Physics under M.J.S. Dewar from University of Texas, Austin, Texas (1977)

Robert A. Welch Postdoctoral Fellow under Alan Cowley at University of Texas (1977-1978)

Postdoc under W. N. Lipscomb at Harvard University (1979-1981)

Assistant Professor (1981-1986), Associate Professor (1986-1994), Professor (1994-present) at Auburn University

E-mail: mckee@chem.auburn.edu

Current research activities:

My current research interests focus on the application of computational methods to current chemical problems.  State-of-the-art methods coupled with large parallel computers allow calculations to lead rather than follow experiments.  We specialize in computing reaction mechanisms of inorganic systems.  Our present focus is unraveling the mysteries of nitrogen reduction at the FeMo co-factor of nitrogenase.  Another effort is the calculation of rate constants for reactions relevant to atmospheric chemistry, especially the reactions of a radical with a neutral molecule.  These reactions often proceed via an intermediate characterized by a 2c-3e bond.  Examples of complexes we have studied include X-SMe2, where X=OH, Cl, Br which have attracted the attention of atmospheric chemists for some time. In conjunction with a state-wide emphasis on actinide complexes, we have begun several projects including these “heavy” elements.  A long-standing interest of our research group has been all aspects of electron deficient systems, especial boron hydrides and carboranes.

Selected publications:

1. Joo, H.; Biswas, M. A. S.; Hill, W. E.; McKee, M. L. "An Experimental and Theoretical Evaluation of the Reactions of Silver Hyponitrite with Phosphorus Halides.  In Search of the Elusive Phosphorus-Containing Hyponitrites", J. Phys. Chem. A, 2005, 109, 1420.

2.  Sayin, H.; McKee, M. L. "Theoretical Study of the Mechanism of NO₂ Production from NO + ClO", J. Phys. Chem. A, 2005, 109, 4736.

3.  McKee, M. L; Swart, M. "A Study of Hg₂²⁺ and Complexes of NpO₂⁺ and UO₂²⁺ in Solution.  Examples of Cation-Cation Interactions", Inorg. Chem., 2005, 44, 6975.

4.  Brown, C. A.; McKee, M. L. "Rearrangements in Icosahedral Boranes and Carboranes Revisited", J. Mol. Model., 2006, 12, 653 special festscrift for Paul von Rague Schleyer.

5.  Akdag, A.; McKee, M. L.; Worley, S. D.  “Mechanism of Formation of Biocidal Imidazolidin-4-one Derivatives: An Ab Initio Density-Functional Theory Study”, J. Phys. Chem. A, 2006, 110, 7621.

6.  Joo, H.; Shevlin, P. B.: McKee, M. L. “A Computational Study of Carbon Atom (³P and ¹D) Reaction with CH₂O. Theoretical Evaluation of ¹B₁ Methylene Production by C (¹D)”, J. Am. Chem. Soc., 2006, 128, 6220.

7. Sayin, H; McKee, M. L. “The Dissociation Mechanism of a Stable Intermediate: Perfluorohydroxylamine”, J. Phys. Chem. A, 2006, 110, 10880.

Artwork derived from research: