**************** The 4th., Lab Seminar ****************************

Title: Combined Ab Initio and Classical Molecular Dynamics
       Simulations of Alkyl-Lithium Aggregates in Ethereal Solutions
       Khartabil, H.K.; Martins-Costa, M.T.C.; Gros, P.C.; Fort, Y.;
       Ruiz-Lopez, M.F.,
       Theo. Chem. Account, 2008, 121, 321.

Speaker: Yusuke Ohta

Date: Thu. Jun. 24th, 3:00 pm

Abstract:
 The authors reported the results of molecular dynamics simulations for
ethyllithium in dimethylether solution.   The authors use a combined
quantum/classical force field (the so-called QM/MM approach).   The
solutes are described at the density functional theory level while solvent
molecules are described using molecular mechanics.   NVT molecular
dynamics simulations at 200K are carried out.   The production phase was
ran for 80ps (monomer), 40ps (dimer) and 26ps (tetramer).   As a result,
the authors show that the total Li coordination number is always 4.
No decoordination has been observed along the simulations.   Fluctuations
of the structures are predicted to be large in some cases and possible
implications on reactivity are discussed.

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