HCN Dimers to HCN Tetramers: Computational Exploration of Binary Reactions

This study explores the self and cross-dimerization of HCN and HNC dimers, key elements in prebiotic chemistry, to explore potential phenomena crucial to the early stages of life on Earth, Titan, and other extraterrestrial environments. We utilise computational analysis to reveal various reaction products, predominantly featuring imine, nitrile, amine, and iminoamine functional groups, along with N-heterocycles like aziridines, azetenes, and triazole. Transition state search methods illuminate the mechanistic details of these reactions. Notably, we identify biomarkers such as a func- tional isomer of DAMN (D95) and imidazole derivatives (D45, D76, D79), which are potential precursors to nucleobases such as adenine, and polyimines that may serve as precursors to DNA and RNA helical structures. This study enhances our under- standing of the complex chemical pathways that may have contributed to the genesis of life’s foundational molecules in various cosmic settings.