**************** The 13th., Lab Seminar ****************************

Title: First-Principles Molecular Dynamics Evaluation of Thermal
       Effects on the NMR J Spin-Spin Coupling
       Aurelien de la Lande, Catherine Fressige, Helene Gerard,
       Jacques Maddaluno and Olivier Parisel
       Chem. Eur. J., 2007, 13, 3459.

Speaker: Yusuke Ohta

Date: Thu. Dec. 6th, 2:30 pm

Abstract:
Car-Parrinello (CP) MDs were applied to sample conformations of
various models of organolithium aggregates which are chosen to estimate
J NMR coupling constants. The results show that the deviations from the
values computed using static (optimized) geometries are small.   In the
case of vinyllithium dimer, rotation of the vinyl chain is observed. 
For the trisolvated methyllithium monomer, partial decoordination of
solvating dimethyl ether is observed.

***********************************************************