jp071677c_si_001.pdf (105.79 kB)

Vibrational OH-Stretching Overtone Spectroscopy of Jet-Cooled Resorcinol and Hydroquinone Rotamers

Download (105.79 kB)
journal contribution
posted on 12.07.2007, 00:00 by Kaori Hattori, Shun-ichi Ishiuchi, Masaaki Fujii, Daryl L. Howard, Henrik G. Kjaergaard
We have measured the OH-stretching fundamental and overtone spectra of resorcinol and hydroquinone in a supersonic jet using nonresonant ionization detected infrared/near-infrared spectroscopy. Anharmonic oscillator local mode calculations of the OH-stretching frequencies and intensities and Boltzmann populations of the stable rotamers have been calculated at the B3LYP/6-311++G(3df,2pd) level to help interpret the observed spectra. Resorcinol has three stable rotamers and in the recorded second and third OH-stretching overtone spectra there is evidence of two distinguishable rotamers. Hydroquinone has two stable rotamers; however, the OH-stretching oscillators of each rotamer are so similar in nature that even up to the fourth OH-stretching overtone the transitions coincide. These results place a limit on the ability of the jet-cooled overtone spectroscopy technique to distinguish between rotamers.