Electronic Spectroscopy of Methylcyanodiacetylene (CH3C5N) |
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| Authors: | Dr. Michał Turowski Urszula Szczepaniak Dr. Thomas Custer Dr. Marcin Gronowski Prof. Robert Kołos |
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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 |
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| Abstract: | The results of a study devoted to the electronic spectroscopy of gaseous, solid, and cryogenic matrix‐isolated methylcyanodiacetylene (CH3C5N) are reported. UV absorption and optical phosphorescence spectra of the compound are described here for the first time, and the corresponding vibronic assignments are proposed. UV absorption, studied directly or through the excitation of phosphorescence, revealed the  1E‐‐ 1A1 system, very weak  1A2– 1A1 bands, and a strong, broad absorption feature, tentatively identified as  1E– 1A1. Spectral measurements were assisted by quantum chemical calculations at the DFT and ab initio (coupled cluster) levels of theory. |
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| Keywords: | astrochemistry cyanoacetylenes electronic spectroscopy gas and solid phases matrix isolation |
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