15min:

JAY C. AMICANGELO, DANIEL G. IRWIN, CYNTHIA J. LEE AND NATALIE C. ROMANO, NANCY L. SAXTON, School of Science, Penn State Erie, Erie, PA 16563.

Matrix isolation infrared spectroscopy was used to characterize a 1:1 complex of water (H₂O) with hexafluorobenzene (C₆F₆). Co-deposition experiments with H₂O and C₆F₆ were performed at 17 K using nitrogen and argon as the matrix gases. New infrared bands attributable to the H₂O-C₆F₆ complex were observed near the asymmetric stretching, symmetric stretching, and bending vibrations of the water monomer and near the C-F and C-C stretching vibrations of the C₆F₆ monomer. Identification of the new infrared bands to those of the complex were established by comparing the co-deposition spectra with the spectra of the individual monomers, by performing experiments with isotopically labeled water (D₂O and HDO), and by matrix annealing experiments. Theoretical calculations were also performed for the H₂O-C₆F₆ complex using ab initio and density functional theory methods. In general, the calculations predict the H₂O and C₆F₆ vibrational frequencies in the H₂O-C₆F₆ complex to be shifted with respect to the H₂O and C₆F₆ monomers by similar magnitudes as to what we observe experimentally, lending support to our assignments.