Matrix isolation and theoretical study of the photochemical reaction of CH3CN with CrO2Cl2 and OVCl3 |
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Authors: | Nicola Goldberg Sarah R Lubell Bruce S Ault |
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Institution: | Department of Chemistry, University of Cincinnati, P.O. Box 210172, Cincinnati, OH 45221-0172, USA |
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Abstract: | The matrix isolation technique has been combined with theoretical calculations to identify and characterize the photoproducts in the reactions of CH3CN with CrCl2O2 and OVCl3. Twin jet co-deposition of these reagents led to the formation of a 1:1 molecular complex which was observed using UV/visible spectroscopy. Irradiation of these matrices with light of λ>300 nm led to the observation of new bands in the infrared spectra, the most intense of which was seen at 1942 cm−1 for the CrCl2O2/CH3CN system. The product bands are assigned to the 2η complexes of acetonitrile n-oxide with CrCl2O and VCl3, respectively. Identification of these species was supported by extensive isotopic labeling (2H and 15N), as well as by B3LYP/6-311++G(d,2p) density functional calculations. |
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Keywords: | Matrix isolation Complex Infrared spectra Visible/UV spectra Theoretical calculations |
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