Far-Infrared, Raman, and Dispersed Fluorescence Spectra, Vibrational Potential Energy Surface, and the Anomeric Effect of 1,3-Benzodioxole Academic Article uri icon

abstract

  • The far-infrared arid Raman spectra of 1,3-benzodioxole vapor have been recorded and analyzed. Forty-one infrared and six Raman bands were assigned to transitions between the various ring-puckering energy levels in the ground and excited ring-flapping states. The determination of the energy levels was assisted by analysis of the single vibronic level fluorescence spectra of the jet-cooled molecules. The puckering levels change substantially in the flapping excited state, indicating substantial interaction between the two vibrational modes. From the spectroscopic data, a two-dimensional vibrational potential energy surface was determined. This has a barrier to planarity of 164 cm-1 and energy minima at puckering and flapping angles of ±24°and ±3°, respectively. This molecule has a lower barrier to planarity than 1,3- dioxole, reflecting the influence of the benzene ring on the anomeric effect. Nevertheless, the anomeric effect is clearly the origin of the nonplanarity of this bicyclic ring system.

author list (cited authors)

  • Sakurai, S., Meinander, N., Morris, K., & Laane, J

complete list of authors

  • Sakurai, S||Meinander, N||Morris, K||Laane, J

publication date

  • January 1, 1999 11:11 AM