A PhD position (3 years from October) is available in theoretical chemistry at the Aix-Marseille Universite (iSm2) -- France.

The research project is on 'Theoretical Study on the Ligand-Metal Interaction : Effects on the Reactivity.' The aim of this work is studying the interaction between a metal and an organic molecule (the substrate). The coordination of an alkene or an alkyne to a metal center deeply modifies their nature: donation and back-donation (according to the Dewar-Chatt-Duncanson model) cause major changes on the substrate electronic structure, which have a strong impact on the reactivity. This is clear, for instance, in the cycloaddition reactions catalysed by gold, where the coordinated alkyne undergoes a nucleophilic attack, according to a regio-selectivity due to the substituents on the alkyne. Several metal complexes (9-11 group) shall be studied from a computational point of view, in order to quantify factors that impact the activation of double and triple bonds (notably for insertion or cycloisomerization reactions): the role of the ancillary ligands, the role of the substrate substituents, metal type, enantioselectivity. Particular attention will be addressed to the analysis of the nature of the interactions. These theoretical studies will allow the PhD student to learn a large panel of computational methods, ab-initio and DFT, and to manipulate several computing codes (for instance: Gaussian, TURBOMOLE, Molpro).

Applicants should submit a cover letter, curriculum vitae, at least a letter of recommendation, the marks of the last year
and they should obtain a post graduate degree (Master 2) before October 2016. The final deadline for submission is the 20th May 2016. Candidates should contact the supervisor or the co-supervisor before this date for a pre-interview.

Department : Institut des Sciences Moléculaires de Marseille
iSm2, UMR-CNRS-7313
Campus St. Jérôme, Service 561
13397 Marseille cedex 20 - France
Team : CTOM
Supervisor : Prof. Stéphane Humbel
Co-supervisor : Dr. Paola Nava
Contact : Dr. Paola Nava
e-mail: [email protected]