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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 7
BKCSDE 35(7)
July 20, 2014 

Matrix Infrared Spectra and DFT Computations of 2H-Azirine Produced from Acetonitrile by Laser-Ablation Plume Radiation
Han-Gook Cho
2H-azirine, Infrared, DFT, Matrix, Laser-ablation
2H-azirine, a less known acetonitrile isomer, is observed in matrix IR spectra from the precursor exposed to radiation from laser ablation of transition-metals. Its vibrational characteristics confirm the previous results, and those for the deuterated and 13C substituted isotopomers are also newly reported. The weak absorptions are traced to the low production yield due to its high energy and low extinction constants. IRC computations reveal smooth inter-conversion between 2H-azirine and CH2NCH, providing a rationale for the observed variation of their relative contents during photolysis.
2093 - 2096
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