Objective
Research objectives and content
Transition metal ions play an integral part in catalysing a variety of biological processes, principally due to the numerous oxidation states accessible to an individual ion. The importance of controlled electron transfer is exemplified by the metabolism of two simple diatomic molecules, dinitrogen and dioxygen. The presence of strong multiple bonds in both molecules presents a considerable kinetic barrier to reactivity, and at ambient temperatures and pressures both are relatively stable. The metalloenzymes involved in the reduction of these two molecules must therefore reduce these barriers significantly, and I propose to use approximate density functional theory to study the mechanisms of these fundamental processes. The research will examine the dissociation of dinitrogen and dioxygen on a variety of metal clusters, in an attempt to model the behaviour of the biological systems. The major advance in relation to previous work will be the use of the broken-symmetry approach, in which all symmetry elements connecting the two dissociationg atoms are removed, thereby allowing electrons to localise on one side or the other as the bond breaks. When located at appropriate points in space, high-spin transition metal ions may be able to stabilise the developing spin density, and hence significantly reduce the activation barrier. Training content (objective, benefit and expected impact)
Professor Eisenstein has an established reputation in many aspects of inorganic quantum chemistry, and a well-equipped laboratory with extensive computational facilities. She has also recently commenced collaboration with research groups involved in experimental aspects of bioinorganic chemistry (Dr. Parahia, Orsay). The balance of computational and experimental expertise available in the two| laboratories presents a great opportunity to develop my skills, using both the density functional theory with which I am familiar and also other computational techniques. Furthermore, collaboration with experimentalists will enable me to develop a broader understanding of the field, and will also help direct the research towards the goal of understanding bioinorganic reaction mechanisms on an electronic basis.
Links with industry / industrial relevance (22)
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences chemical sciences inorganic chemistry bioinorganic chemistry
- natural sciences chemical sciences electrochemistry electrolysis
- natural sciences chemical sciences physical chemistry quantum chemistry
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Programme(s)
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Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
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Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
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Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Coordinator
34095 Montpellier
France
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