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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.
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.
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Organometallics (2024)
DALTON TRANSACTIONSno. 17 (2024): 7414-7423
INORGANIC CHEMISTRYno. 4 (2024): 1898-1908
JOURNAL OF MOLECULAR STRUCTURE (2023)
Hannah E. E. Straker, Lynn McMillan,Lina Mardiana, Glen R. R. Hebberd, Elle Watson,Paul G. G. Waddell,Michael R. R. Probert,Michael J. J. Hall
CRYSTENGCOMMno. 16 (2023): 2479-2484
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