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New possible route of HC3N formation in Titan’s atmosphere

The structures of the C2N2/C2H2 complex in solid argon matrices have been investigated using FTIR spectroscopy and ab initio calculations, at the aug-cc-pVTZ level of theory. Predicted frequency shifts for the linear structure, characterized by a strong hydrogen bond between the nitrogen of C2N2 and the acetylenic proton were found in good agreement with the ones from the experiment. The photodissociation of C2N2–C2H2 complex trapped in argon matrix at 10 K has been performed at 120 nm. The FTIR measurement and ab initio calculations pointed to the formation of HC3N, HCN and probably HC2NC and HNC as final reactional products. This mechanism route is potentially important for chemical models of the Titan’s atmosphere.The structures of the C2N2/C2H2 complex in solid argon matrices have been investigated using FTIR spectroscopy and ab initio calculations, at the aug-cc-pVTZ level of theory. Predicted frequency shifts for the linear structure, characterized by a strong hydrogen bond between the nitrogen of C2N2 and the acetylenic proton were found in good agreement with the ones from the experiment. The photodissociation of C2N2–C2H2 complex trapped in argon matrix at 10 K has been performed at 120 nm. The FTIR measurement and ab initio calculations pointed to the formation of HC3N, HCN and probably HC2NC and HNC as final reactional products. This mechanism route is potentially important for chemical models of the Titan’s atmosphere.