Infrared and Raman Spectroscopy of Methylcyanodiacetylene (CH3C5N)

U. Szczepaniak (1) , M. Turowski (1) , T. Custer (1) , M. Gronowski (1) , N. Kerisit (2) , Y. Trolez (2) , R. Kołos (1)

1 Institute of Physical Chemistry
2 ISCR - Institut des Sciences Chimiques de Rennes

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

Keywords: IR spectroscopy; Raman spectroscopy; matrix isolation; methylcyanodiacetylene; vibrational spectroscopy

Domains: Chemical Sciences

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