About the Project
Project Description
Bonding in complexes of the f-elements is notoriously difficult to characterise due to a combination of strong electron correlation, relativistic effects, and weak crystal field environments. Chemical simulations given considerable insight, but analyses based on molecular orbitals can lead to ambiguous, and even erroneous, conclusions. A quantitative description of bonding is, however, critical to our understanding of fundamental heavy-element chemistry and impacts on the argument for the continued use of nuclear power to meet our energy demands.
Our group makes extensive use of the Quantum Theory Of Atoms In Molecules (QTAIM) to probe the details of f-element bonding in unprecedented detail (See [1] and [2] and references therein) and this project is aimed at combining the QTAIM approach with concepts from information theory in order to further develop our understanding. In particular, this project will investigate how properties such as entanglement, mutual information and entropy densities relate to the covalent character of f-element bonding.
More details of our research can be found at akresearch.wordpress.com
The Chemistry Department operates a research student mentor programme. One of our current student mentors will be available to answer any of your questions about life and studying in our Department throughout the application stage and during your research degree at Lancaster.
The Chemistry Department particularly welcomes applications from women. We are committed to flexible working on an individual basis, we welcome and embrace diversity, and are committed to the Athena SWAN principles.
The Department is the holder of the Athena Swan Bronze Award.
References
[1] M. Gregson, et al., ‘Emergence of comparable covalency in isostructural cerium(IV)– and uranium(IV)–carbon multiple bonds’, 2016, Chemical Science, DOI:10.1039/C6SC00278A
[2] P. Di Pietro and A. Kerridge, ‘U–Oyl Stretching Vibrations as a Quantitative Measure of the Equatorial Bond Covalency in Uranyl Complexes: A Quantum-Chemical Investigation’, 2016, Inorganic Chemistry, 55, 573, DOI:10.1021/acs.inorgchem.5b01219
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