Infrared and Raman Spectroscopy of Methylcyanodiacetylene (CH3C5N) |
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| Authors: | Urszula Szczepaniak Dr Micha? Turowski Dr Thomas Custer Dr Marcin Gronowski Dr Nicolas Kerisit Dr Yann Trolez Prof Robert Ko?os |
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| Affiliation: | 1. Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw, Poland;2. Institut des Sciences Moléculaires d'Orsay (ISMO), CNRS, Univ. Paris-Sud, Université Paris-Saclay, Orsay, France;3. Ecole Nationale Supérieure de Chimie de Rennes, UMR 6226, CNRS, Rennes, Cedex 7, France |
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| 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. |
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| Keywords: | IR spectroscopy matrix isolation methylcyanodiacetylene Raman spectroscopy vibrational spectroscopy |
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