Photoisomerization of IC3N — An experimental and theoretical study

A. Guzik (1) , M. Gronowski (2) , M. Turowski (2) , Jean-Claude Guillemin (3) , R. Kołos (2)

1 UKSW - Cardinal Stefan Wyszyński University
2 PAN - Polska Akademia Nauk = Polish Academy of Sciences
3 ISCR - Institut des Sciences Chimiques de Rennes

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.

Keywords: Computational chemistry; Cyanoacetylenes; IR spectroscopy; Matrix isolation; Photochemistry

Domains: Chemical Sciences

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, 2020, 395, pp.112470. ⟨10.1016/j.jphotochem.2020.112470⟩. ⟨hal-02569948⟩