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Exploring the Maze of C2N2H5 Radicals and Their Fragments in the Interstellar Medium with the Help of Quantum-Chemical Computations

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journal contribution
posted on 13.04.2020, 15:38 by Zoi Salta, Nicola Tasinato, Jacopo Lupi, Rahma Boussessi, Alice Balbi, Cristina Puzzarini, Vincenzo Barone
Among the species discovered in the interstellar medium and planetary atmospheres, a crucial role is played by the so-called “interstellar” complex organic molecules (iCOMs) because they are the signature of the increasing molecular complexity in space. Indeed, they may represent the connection between simple molecules and biochemical species like amino acids and nucleobases. In particular, HCN and the related CN radical are the starting points of rich nitrile chemistry. In this framework, we have undertaken a computational investigation of the gas-phase reaction mechanisms involving different C2N2H5 radicals and their fragments, stemming from the addition of the cyano radical to the nitrogen atom of methylamine. Aiming at exploiting an accurate yet cost-effective protocol, a combination of CCSD­(T)-based composite schemes and density functional theory has been employed. The exploration of the plausible chemical reaction channels has led to the identification of 12 different products, as well as 28 transition states connecting reactants, intermediates, and products. Aminoacetonitrile (H2NCH2CN), proposed as an intermediate in the formation of the smallest amino acid glycine, and the CH2NH2 radical appear as products energetically accessible under astrophysical conditions.