Abstract
The density functional calculations (B3LYP) with 6-31G* basis
set on conformers arising from s-cis-6a and
s-trans-6b isomers are performed for the gaseous state as well as
the solution in CHCl3 employing reaction field Onsager model. The
attention was paid primarily to the stretching vibrations of CO groups. Since
the assignment of the carbamate and ethoxy CO stretching vibrations predicted
from IR experimental spectra gives reverse order than the order calculated at
B3LYP/6-31G* level in gaseous state as well as in CHCl3 solution, the
model of specific interaction has been examined. The associates between solute
and solvent molecules and the dimer between two molecules formed through
hydrogen bonds were treated. The model of dimer turned out to be more realistic.