Butatriene: Infrared and Raman spectra and structure |
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| Affiliation: | 1. School of Geography, Environment & Earth Sciences, Victoria University of Wellington, Wellington, New Zealand;2. School of Earth Sciences, University of Melbourne, Parkville, Victoria, Australia;1. IRAMAT-CRPAA, Institut de Recherche sur les ArchéoMATériaux (IRAMAT), UMR CNRS 5060, Centre de Recherche en Physique Appliquée à l''Archéologie (CRPAA) Université Bordeaux Montaigne, Maison de l''archéologie, Esplanade des Antilles, 33607 Pessac, France;2. ISM, Institut des Sciences Moléculaires, CNRS / Université Bordeaux, - UMR 5255, - Bâtiment A12, 351 Cours de la Libération, 33405 Talence Cedex, France |
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| Abstract: | The infrared spectrum from 33–4000 cm−1, and the Raman spectrum with polarizations, have been obtained for butatriene, H2CCCCH2. The molecule is definitely planar (symmetry D2h), and not twisted like allene (D2d). Vibrational assignments have been made with reasonable assurance to most of the fundamental. The CC stretching vibrations provide a textbook example of the interaction of three nearly identical closely-coupled oscillators.Several of the perpendicular infrared bands have a rich and resolvable fine structure, and that for the 854 cm−1 band was analyzed. Combining the result with Stoicheff's value for B̃0, 0·1314 cm−1, gives A0 = 4·786 ± 0·01 cm−1. By assuming rCH = 1·085 Å, the HCH angle is calculated to be 119·0 ± 0·5°. If IC = IA + IB, then B0 = 0·133 ± 0·01 and C0 = 0·130 ± 0·01 cm−1. |
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