Raman spectroscopy and theoretical calculations were employed to determine the effects of hydrogen bonding on the vibrational modes of pyrazine, pyridazine, and s-triazine microsolvated with various hydrogen bond donors.  Red and blue shifts resulting from hydrogen bonding were observed and analyzed to determine the origin of these effects.   Spectra of all three azabenzenes were obtained using a custom vacuum apparatus that allowed for the gradual microsolvation of the compounds.  Experimental spectra were compared with theoretical results using the B3LYP method and the 6-311++G(2df,2pd) basis set.

Effects of microsolvation on pyrazine, pyridazine, and s-triazine

245th National Meeting (2013)

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