Dear all,
There is a new opportunity at Lille1 University for an one year post-doc for studying the reactivity of organic iodine compounds using quantum chemistry tools in my group.
See below for details.
Sincerely,
Florent Louis
Theoretical Study of the Reactivity of Organic Iodine Compounds
Skills PhD in molecular modelling withknowledge in thermochemistryand chemical kinetics
Location and duration Lille (France), 1year
Date of availability March 2016
Salary from 24504 € to 28284 € per year
Subject
The importance of iodine in the atmosphere is known for more than two decades. Among the frequently discussed effects of atmospheric iodine are: (i) the ozone depletion in the lower stratosphere due to the presence of IO and OIO species, (ii) the role of iodine compounds in new particle formation in marine environments, (iii) chemistry of halogens in troposphere through the interaction of iodine compounds with bromides and chlorides. Besides iodomethane (CH3I), several other organic compounds (CH2I2, CH2ClI, C2H5I, C3H7I) have been detected in marine boundary layer in the coastal water or in open ocean. They participate in the generation of aerosols in coastal zones.
Alkyl iodides can undergo several decomposition pathways. For instance, CH3I is easily photolyzed producing iodine atoms that enter ozone cycle or can react with NO, HO2, ClO, BrO, or IO. CH3I can abstract either H or I under attack of OH radicals, or Cl atoms, provided the concentration of the reactant radicals is high enough to compete with the photolysis. The kinetics of the reactions involving atmospheric iodine has attracted attention of experimentalists and theoreticians because reliable molecular data serve as input for global geophysical simulation models.
High-level ab initio and DFT studies offer a viable alternative to provide reliable thermodynamic and kinetic data for the gas-phase chemical reactions. Modelling is rather demanding task because for predicting the kinetic parameters one has to reach at least the chemical accuracy of the underlying thermodynamic data (better than ±4 kJ mol-1). This implies to choose the computational chemistry tools that include all necessary and accurate corrections to molecular energies (basis set saturation, valence and core-valence electron, correlation, relativistic effects, spin-adaptation, vibration contributions, and tunnelling corrections, ...).
The candidate should have a solid doctoral training formation in the domain of molecular quantum chemistry applied to gas-phase with also the use of multireference methods. Use of quantum chemistry softwares like Gaussian09, Molcas, Molpro is highly desirable.
This project will be performed in the framework of the LabexCaPPA (Chemical and Physical Properties of the Atmosphere).
Laboratory
PC2A - PhysicoChimie des Processus de Combustion et de l'Atmosphère
UMR CNRS 8522, Université de Lille 1
Bât. C11 – 59655 Villeneuve d’Ascq
http://pc2a.univ-lille1.fr/
Contact
Florent Louis ([log in to unmask]),
Ph :+33 (0)3.20.33.63.32
Please send CV + motivation letter.
Keywords: quantum chemistry, thermochemistry, chemical kinetics
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