Infrared and Raman Spectroscopy of Methylcyanodiacetylene (CH3C5N)
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- 作者：Urszula Szczepaniak ; Dr. Michał Turowski ; Dr. Thomas Custer ; Dr. Marcin Gronowski ; Dr. Nicolas Kerisit ; Dr. Yann Trolez and Prof. Robert Kołos
- 刊名：ChemPhysChem
- 出版年：2016
- 出版时间：October 5, 2016
- 年：2016
- 卷：17
- 期：19
- 页码：3047-3054
- 全文大小：979K
- ISSN：1439-7641
文摘
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.