Electron scattering and resonance studies of cyanodiacetylene (HC5N)

We have investigated C-rich linear molecule (H–CC–C C–CN), which is detected in many regions of space, especially on Titan atmosphere [Astron. Astrophys.2015, 578, A111]. The present study helps us to understand the chemistry associated with the C-rich linear molecules. This study presents the multichannel quantum calculation to analyze the resonant scattering of low to high energy electrons with cyanodiacetylene (HC5N). We conducted a detailed structural analysis and explored their unoccupied molecular orbitals structure. We found that low energy electronic resonances are due to trapping of electron in their respective unoccupied molecular orbitals. In this study, we confirmed the presence of three π* resonances along with one σ* resonances. Additionally, differential, momentum transfer, electronic excitation, and total electron scattering cross sections are reported for the first time. This work provides comprehensive theoretical data of electron scattering, which would be useful for understanding the molecular chemistry involving this molecule. •Comprehensive theoretical study of the dissociative electron attachment of acrylonitrile.•The present theoretical DEA calculations for CN− and C3N− are in excellent agreement with the data available in literature.•Both the anions studied here are abundant in Titan's ionosphere.•This is the maiden theoretical attempt to provide dissociative electron attachment cross-section for acrylonitrile.•These data are useful for understanding its chemistry in the interstellar medium and as well as for industrial applications.