posted on 2004-10-29, 00:00authored byLawrence M. Pratt, R. Mu
Computational methods were used to determine the structure of dilithiodiamines and the effects
of solvation by ethereal solvents. Solvation was examined by the use of microsolvation with explicit
dimethyl ether or THF ligands and by the combined use of microsolvation and the IEFPCM
continuum solvent model. It was determined that each of the compounds studied exists exclusively
as a bridged intramolecular dimer, both in the gas phase and in solution. Thermodynamic properties
were calculated at 200 and 298 K to estimate the effect of temperature on the cyclization energies.
Infrared spectroscopy was used to confirm the proposed intramolecular dimer structures.