Journal of Physical Chemistry A, Vol.105, No.38, 8651-8657, 2001
Structures of carbazole-(H2O)(n) (n=1-3) clusters studied by IR dip spectroscopy and a quantum chemical calculation
The IR spectra of carbazole and carbazole-(H2O)(n) (n = 1-3) clusters in a supersonic jet have been measured by IR dip spectroscopy. The spectra show clear vibrational structures of both the monomer and the clusters in the 2900-3800 cm(-1) frequency region. The observed vibrational bands are assigned to the NH stretch of carbazole and the OH stretches of H2O molecules in the clusters. The geometries and IR spectra of carbazole(H2O)(n) clusters were calculated at the HF/6-31G and B3LYP/6-31++G(d,p) levels. From a comparison of the observed and calculated IR spectra, the structures of the cluster have been determined.