Abstract
ABSTRACT Based on a theoretical study of neutral, anion, and cation $\text{C}_{4}\text{N}$ chains, we suggest that this molecular species can still be observed in space. We analyse the dependence on n of the enthalpies of formation across the $\text{C}_{{{ n}}}\text{N}$ family and present possible chemical pathways of $\text{C}_{4}\text{N}$ production, which are not only exoenergetic but also barrierless. To further assist astronomical observation, we report estimates obtained at the CCSD(T) level of theory for astrophysically and astrochemically relevant properties. These include structural and chemical data, dipole moments, vibrational frequencies, rotational and centrifugal distortion constants as well as electron affinity, ionization potential, and related chemical reactivity indices. Our results indicate that anion chains can be easily detected in space than neutral chains; $\text{C}_{4}\text{N}^{-}$ possesses a smaller enthalpy of formation and a substantially larger dipole moment than $\text{C}_{4}\text{N}^{\text{0}}$.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
