************ The 6th Lab Seminar *************

A Theoretical Study on nBuLi/Lithium Aminoalkoxide 
Aggregation in Hexane and THF
Khartabil, H.K.; Gros, P.C.; Fort, Y.; Ruiz-Lopez, M.F.,
J. Org. Chem., 2008, 73, 9393.

Speaker : Yusuke Ohta

Date : Thu. Jun. 30th, 2:30 pm

    Theoretical calculations on aggregation of nBuLi/lithium 
aminoalkoxide, such as nBuLi/LiPM (LiPM) Li-N-methyl-2-
pyrrolidine methoxide) in gas phase and solution are 
reported.   In order to elucidate the corresponding reaction 
mechanisms, it is imperative to get a deeper insight into the 
energetics of aggregation and the effect of the medium on 
equilibrium constants.   In the present study, we compute
and compare the stability of (nBuLi)n, (LiPM)n, and 
equimolecular mixed aggregates (nBuLi:LiPM)n in gas phase, 
hexane, and THF.

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