Vibrational OH-stretching overtone spectroscopy of jet-cooled resorcinol and hydroquinone rotamers |
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Authors: | Hattori Kaori Ishiuchi Shun-ichi Fujii Masaaki Howard Daryl L Kjaergaard Henrik G |
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Institution: | Chemical Resources Laboratory, Tokyo Institute of Technology, Nagatsuta, Yokohama 226-8503, Japan. |
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Abstract: | 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. |
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