VIBRATIONAL ASSIGNMENTS FOR BICYCLIC AROMATIC COMPOUNDS USING A SCALED QUANTUM MECHANICAL METHOD

Work supported by the Department of Energy (Office of Basic Energy Science)Author Institution: National Institute for Petroleum and Energy ResearchThe fundamental vibrations for several molecules of the structural form shown below where $X=CH_{2}$, NH, O, or S, and $Y=CH$, or N, are assigned based on IR and Raman vapor spectra recorded here. The proposed assignments have been aided by suing scale factors to adjust the respective AM1 force fields. A generally consistent set of scale factors to adjust the respective AM1 force fields. A generally consistent set of scale factors is being built up for the similar modes from this class of molecules. The predictive value of the scaled AM1 force field for this class is now quite good.[FIGURE