2019-03- Postdoctoral position: Computational Chemistry

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E2S: Energy and Environment Solutions
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Postdoctoral position in Computational ChemistryUnderstanding the reactivity of boron-nitrogen containing heterocycles by computational studies

Scientific background / Project description

The project concerns the development of boron-nitrogen heterocycles and their potential utility as synthetic reagents and optoelectronic materials. The research will be carried out in collaboration with the group of Prof. Shih-Yuan Liu from Boston College.

The relation between structure and electronic, spectroscopic and optical properties of these new compounds will be investigated by computational chemistry. Calculations will be mainly performed using Density Functional Theory (Gaussian, ADF programs…). Particular attention will be focused on the understanding/description of new catalytic transformations involving metal transition complexes with these boron-nitrogen heterocycles as ligands. Mechanistic studies (homogenous catalysis) will be carried out in order to anticipate or rationalize reactivity.


Some references :
1- The Least Stable Isomer of BN Naphthalene: Toward Predictive Trends for the Optoelectronic Properties of BN Acenes. Z. Liu, J. Ishibashi, C. Darrigan, A. Dargelos, A. Chrostowska, B. Li, M. Vasiliu, D. Dixon, S-Y Liu. J. Am. Chem. Soc., 2017, 139 (17), 6082.
2- UV-Photoelectron Spectroscopy of BN Indoles: Experimental and Computational Electronic Structure Analysis. A. Chrostowska, S. Xu, A. Mazière, K. Boknevitz, B. Li, E. R. Abbey, A. Dargelos, A. Graciaa, S-Y Liu J. Am. Chem. Soc. 2014, 136, 11813.
3- Catalytic Dehydrogenation of (Di)Amine-Boranes with a Geometrically Constrained Phosphine-Borane Lewis Pair. M. Boudjelel, E. D. Sosa Carrizo, S. Mallet−Ladeira, S. Massou, K. Miqueu, G. Bouhadir, D. Bourissou. ACS Catalysis, 8, 2018, 4459.
4- A Stable but Highly Reactive Phosphine-Coordinated Borenium: Metal-free Dihydrogen Activation and Alkyne 1,2-Carboboration. M. Devillard, R. Brousses, K. Miqueu, G. Bouhadir, D. Bourissou, Ang. Chem. Int. Ed. Engl., 54, 2015, 5722.
5- Cyclometalated Gold(III) Complexes: Noticeable Differences between (N,C) and (P,C) Ligands in Migratory Insertion. J. Serra,P. Font,E. D. Sosa Carrizo, S. Mallet-Ladeira, S. Massou, T. Parella, K. Miqueu, A. Amgoune, X. Ribas, D. Bourissou. Chemical Sciences, 9, 2018, 3932.
6- Organic Lewis Pairs Based on Phosphine and Electrophilic Silane for the Direct and Controlled Polymerization of Methyl Methacrylate: Experimental and Theoretical Investigations. W. N. Ottou, E. Conde-Mendizabal, A. Pascual, A-L. Wirotius D. Bourichon, J. Vignolle,  F. Robert, Y. Landais, J-M. Sotiropoulos, K. Miqueu, D.Taton, Macromolecules, 50 (3), 2017, 762.


Working conditions

Hosting laboratory: IPREM, UMR CNRS 5254, Université de Pau et des Pays de l’Adour

Localisation address: IPREM, Technopôle Helioparc, Pau, France

Starting period: late October 2019 

Duration: 1 year

Gross salary range: 35 k€ / year (which includes extra gratification for teaching duties – 64h)

Funding: This postdoc position is funded by the project E2S UPPA (Energy Environment Solutions) which has a core scientific domain focused on Environment and Energy to meet challenges related to the energy transition, geo-resources, aquatic habitats and the environmental effects of natural and anthropogenic changes.


Young Researcher skills required

The candidate should have a PhD in Physical-Chemistry and a strong experience in the application of theoretical methods for studying electronic and optical properties. Strong expertise in the theoretical investigation of reaction mechanisms is required, with a major part of the experience being focused on the description of reaction pathways.

The postdoctoral fellow will mainly use DFT methods (Gaussian, ADF programs,…).
Knowledge of ONIOM, QM/MM methods will be appreciated.

The candidate should be very enthusiastic and should appreciate to work on a collaborative experimental-theoretical project.

Application procedure

Applications must be sent as a single pdf file and submitted by email to Miqueu Karine  (karinne.miqueu @ univ-pau.fr)  and Sotiropoulos Jean-Marc (jean-marc.sotiro @ univ-pau.fr).

They must include:

  • a cover letter addressing their research interests and the skills required above (2 pages),
  • a CV (max 2 pages)
  • two reference letters
  • contact details of at least two relevant professionals who can provide a reference letter based on request

Application deadline

Please submit your application to Miqueu Karine  (karinne.miqueu @ univ-pau.fr)  and Sotiropoulos Jean-Marc (jean-marc.sotiro @ univ-pau.fr). before September 1st, 2019, mentioning [Postdoc] in the subject of your email.