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Infrared and Raman Spectroscopy of Methylcyanodiacetylene (CH 3 C 5 N)
Author(s) -
Szczepaniak Urszula,
Turowski Michał,
Custer Thomas,
Gronowski Marcin,
Kerisit Nicolas,
Trolez Yann,
Kołos Robert
Publication year - 2016
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201600437
Subject(s) - raman spectroscopy , infrared spectroscopy , infrared , raman scattering , chemistry , density functional theory , absorption (acoustics) , analytical chemistry (journal) , ab initio quantum chemistry methods , spectroscopy , absorption spectroscopy , phase (matter) , ab initio , molecular vibration , materials science , molecule , computational chemistry , optics , physics , organic chemistry , quantum mechanics , composite material
A spectroscopic study combining IR absorption and Raman scattering is presented for methylcyanodiacetylene (CH 3 C 5 N). 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.