Infrared and Raman Spectroscopy of Methylcyanodiacetylene (CH3C5N)

• Published in: Chemphyschem Vol. 17; no. 19; pp. 3047 - 3054
• Main Authors: Szczepaniak, Urszula, Turowski, Michał, Custer, Thomas, Gronowski, Marcin, Kerisit, Nicolas, Trolez, Yann, Kołos, Robert
• Format: Journal Article
• Language: English
• Published: Germany Blackwell Publishing Ltd 05.10.2016; Wiley Subscription Services, Inc; Wiley-VCH Verlag
• Subjects: Chemical Sciences; IR spectroscopy; matrix isolation; methylcyanodiacetylene; Raman spectroscopy; Spectrum analysis; vibrational spectroscopy; vibrational spectroscopy; Raman spectroscopy; matrix isolation; IR spectroscopy; methylcyanodiacetylene
• ISSN: 1439-4235; 1439-7641
• DOI: 10.1002/cphc.201600437

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. A rod with a propeller: Methylcyanodiacetylene, a molecule of astrochemical interest, was investigated with the use of IR absorption and Raman scattering spectroscopy. New data on the gas‐phase, solid‐phase, and cryogenic matrix isolated samples are presented.