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Photoisomerization of IC3N — An experimental and theoretical study

Abstract : Here we present the results of a joint spectroscopic and quantum chemical study on the photochemistry of 3-iodo-2-propynenitrile (iodocyanoacetylene, IC3N). Vacuum-UV photolysis of the compound isolated in solid argon was explored. Calculations, carried out at the DFT and/or coupled-cluster level of theory, provided essential data concerning the thermodynamic stabilities, vibrational and electronic energy levels, ionization potentials, and electron affinities of IC3N-stoichiometry isomers and ions. The photochemical formation of thus far unknown species IC2NC and ICNC2 has been evidenced by the experiment and rationalized based on a detailed theoretical approach, involving the excited-state potential energy surfaces.
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Submitted on : Tuesday, May 12, 2020 - 11:40:16 AM
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A. Guzik, M. Gronowski, M. Turowski, Jean-Claude Guillemin, R. Kołos. Photoisomerization of IC3N — An experimental and theoretical study. Journal of Photochemistry and Photobiology A: Chemistry, Elsevier, 2020, 395, pp.112470. ⟨10.1016/j.jphotochem.2020.112470⟩. ⟨hal-02569948⟩

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