Research Interests
Research Interests |
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Bioinorganic Chemistry
One of the most tantalizing challenges at the interface of biology and chemistry is the understanding of complex biochemical processes in which inert molecules, such as H2, N2 and CO2, are transformed into more reactive forms, such as protons, electrons, ammonia, and methane. These transformations occur at ambient temperature and pressure; therefore their technological implementation would be valuable. Beyond the low energy need of these processes, these 'green chemical' transformations - developed by learning from Nature - would be environmentally sound, hazardous waste-free technologies. The objective of the proposed work is to investigate three coupled biochemical processes, such as nitrogen fixation, hydrogen evolution and up take, and methanogenesis, present in most anaerobic bacteria.
Organometallic Chemistry
The role of organic phosphines in coordination chemistry is indisputable, in particular in organometallic chemistry. It is well known that they can stabilize transition metals in a low oxidation state and control the ligand coordination sterically and stereochemically, which are of great importance in asymmetric synthesis and catalysis. It is promising to extend the use of spectroscopic techniques with the X-ray absorption spectroscopy in the range of 2000-2300 eV that can directly probe individual, phosphorous-based orbitals, e.g. the metal-phosphorous bond. In addition, structural information can be obtained by analyzing the post-edge EXAFS region of their XAS spectra.
Computational Chemistry
Modern density functional theory (DFT) is one of the most popular methods in current computational chemistry. Its cost effectiveness and accuracy have greatly contributed to its success. However, the accuracy of these calculations is frequently taken for granted without rigorous comparisons to experimental data. Beyond the total energy-based molecular parameters, it is promising to direct attention to wave function based properties, such as spin density, orbital energies and characters. These can be directly probed by physical inorganic techniques, such as paramagnetic resonance and X-ray absorption spectroscopies. In addition, for inorganic complexes accurate thermochemical data are rarely known. In most cases data obtained by absorption spectroscopy in broad energy ranges are available and can provide accurate ground and excited state descriptions.