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Infrared and Raman Spectroscopy of Methylcyanodiacetylene (CH3C5N)

Abstract : A spectroscopic study combining IR absorption and Raman scattering is presented for methylcyanodiacetylene (CH3C5N). Gas-phase, cryogenic matrix-isolated, and pure solid-phase substance was analyzed. Out of 16 normal vibrational modes, 14 were directly observed. The analysis of the spectra was assisted by quantum chemical calculations of vibrational frequencies, IR absorption intensities, and Raman scattering activities at density functional theory and ab initio levels. Previous assignments of gas-phase IR absorption bands were revisited and extended. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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Contributor : Laurent Jonchère Connect in order to contact the contributor
Submitted on : Wednesday, November 16, 2016 - 3:45:56 PM
Last modification on : Wednesday, April 7, 2021 - 3:18:08 PM

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U. Szczepaniak, M. Turowski, T. Custer, M. Gronowski, N. Kerisit, et al.. Infrared and Raman Spectroscopy of Methylcyanodiacetylene (CH3C5N). ChemPhysChem, Wiley-VCH Verlag, 2016, 17 (19), pp.3047--3054. ⟨10.1002/cphc.201600437⟩. ⟨hal-01398048⟩



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