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http://dx.doi.org/10.5012/bkcs.2013.34.5.1361

Matrix Infrared Spectra and DFT Computations of CH2CNH and CH2NCH Produced from CH3CN by Laser-Ablation Plume Radiation  

Cho, Han-Gook (Department of Chemistry, University of Incheon)
Publication Information
Bulletin of the Korean Chemical Society / v.34, no.5, 2013 , pp. 1361-1365 More about this Journal
Abstract
The smallest ketenimine and hydrogen cyanide N-methylide ($CH_2CNH$ and $CH_2NCH$) are provided from the argon/acetonitrile matrix samples exposed to radiation from laser ablation of transition-metals. New infrared bands are observed in addition to better determination of the vibrational characteristics for the previously reported bands, and the $^{13}C$ substituted isotopomers ($^{13}{CH_2}^{13}CNH$ and $^{13}CH_2N^{13}CH$) are also generated. Density functional frequency calculations and the D and $^{13}C$ isotopic shifts substantiate the vibrational assignments. $CH_2CNH$ is probably produced through single-step conversion of $CH_3CN$, whereas $CH_2NCH$ through two-step conversion via 2H-azirine. Inter-conversions between these two products evidently do not occur during photolysis and annealing.
Keywords
Acetonitrile; Ketenimine; N-Methylide; Matrix-infrared; DFT;
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