title: Vibrational OH-stretching overtone spectroscopy of jet-cooled resorcinol and hydroquinone rotamers.
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.
authors.affiliation: Chemical Resources Laboratory, Tokyo Institute of Technology, Nagatsuta, Yokohama 226-8503, Japan.
authors.forename: Kaori
authors.initials: K
authors.lastname: Hattori
authors.forename: Shun-ichi
authors.initials: S
authors.lastname: Ishiuchi
authors.forename: Masaaki
authors.initials: M
authors.lastname: Fujii
authors.forename: Daryl L
authors.initials: DL
authors.lastname: Howard
authors.forename: Henrik G
authors.initials: HG
authors.lastname: Kjaergaard