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Electronic Spectroscopy of Methylcyanodiacetylene (CH 3 C 5 N)
Author(s) -
Turowski Michał,
Szczepaniak Urszula,
Custer Thomas,
Gronowski Marcin,
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.201600949
Subject(s) - phosphorescence , absorption spectroscopy , spectroscopy , absorption (acoustics) , chemistry , ab initio quantum chemistry methods , ab initio , electronic structure , spectral line , analytical chemistry (journal) , atomic physics , molecular physics , materials science , computational chemistry , molecule , physics , fluorescence , optics , organic chemistry , quantum mechanics , composite material , astronomy
The results of a study devoted to the electronic spectroscopy of gaseous, solid, and cryogenic matrix‐isolated methylcyanodiacetylene (CH 3 C 5 N) 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 B ˜ 1 E‐ ‐ X ˜ 1 A 1 system, very weak A ˜ 1 A 2 – X ˜ 1 A 1 bands, and a strong, broad absorption feature, tentatively identified as D ˜ 1 E– X ˜ 1 A 1 . Spectral measurements were assisted by quantum chemical calculations at the DFT and ab initio (coupled cluster) levels of theory.