Research Project at UAB

In this program, the group will work in close contact with the experimental teams of the MCRTN to develop the following project:

COMPUTATIONAL MODELLING OF AQUEOUS ORGANOMETALLIC CHEMISTRY

Postdoctoral position, starting date July 2004, duration 12 months

Theoretical studies can give accurate measures at the molecular level, but until recently in the organometallic field they have been usually limited to model compounds with small ligands and to gas phase conditions. The recent development of hybrid quantum mechanical/molecular mechanics (QM/MM) techniques and the introduction of solvent models has allowed computational methods to approach to the real organometallic world. The extension of these studies to an aqueous environment will be the main goal of this project. Work will be done in close collaboration with the experimental groups involved in the AQUACHEM network. The project includes the computational study of hydrogen bonding interactions between solvent molecules and ligand or metal centers, mechanistic studies of water exchange and proton transfer processes, with characterization of reaction intermediates and transition states, and the modelling of catalytic cycles in aqueous media.

The project is destined to a Postdoctoral fellow. Applicants should have a good experience in theoretical organometallic chemistry and good knowledge of the ab initio/DFT methodologies. They should be familiar with standard program systems and should be interested in applying theoretical chemistry as a tool to analyse, understand and guide experimental chemistry. Familiarity with QM/MM methodologies and solvent methods are also desirable.

References:

1) First Evidence of a fast S-H…S Proton Transfer in a Transition Metal Complex.

G. Aullón, M. Capdevila, W. Clegg, P. González-Duarte, A. Lledós, R. Mas-Ballesté.

Angew. Chem. Int. Ed. 2002, 41, 2776-2778.

2) Computational Modeling of Homogeneous Catalysis(Catalysis by Metal Complexes, vol. 25)

F. Maseras, A. Lledós (Editors), 2002 Kluwer Academic Publishers.

3) Influence of Media and Homoconjugate Pairing on Transition Metal Hydride Protonation. An IR and DFT Study on Proton Transfer to CpRu(CO)(PCy₃).

N. V. Belkova, M. Besora, L. M. Epstein, A. Lledós, F. Maseras, E. S. Shubina

J. Am. Chem. Soc. 2003, 125, 7715-7725.

4) The Effect of “Inert” Counter-anions in the deprotonation of the Dihydrogen Complex Trans-[FeH(η²-H₂)(dppe)₂]⁺: Kinetic and Theoretical Studies.

M. G. Basallote, M. Besora, J. Durán, M. J. Fernández-Trujillo, A. Lledós, M. A. Máñez, F. Maseras.

J. Am. Chem. Soc. 2004, 126, 2320-2321.

r Available Positions

One postdoctoral position.

Starting date July 2004, duration 12 months

There is also the possibility to apply for a four-year Ph.D. fellowship, funded by the Spanish Government. This position is also available for Spanish citizenships.

Starting date early 2005.

r Cost of living in Bellaterra

Accomodation

There are apartments reserved for visiting researchers inside the campus. The monthly rent for a 30 m² apartment equipped with all the necessary furniture is around 500 € (including community expenses, gas and water comsumption). More information about the apartments at:

http://www.vilauniversitaria.com/

Other living expenses

Around 600 €/month

r Contacts:

Prof. Agustí Lledós and Dr. Gregori Ujaque

Departament de Química,

Universitat Autònoma de Barcelona,

08193 Bellaterra (Barcelona), Spain

Phone: +34-935811716,

Fax: +34-935812920

e-mail: agusti@klingon.uab.es // gregori@klingon.uab.es