Prebiotic Chemistry of HCN Tetramerization by Automated Reaction Search.

The HCN oligomerization is considered to be one of the important pathways in the chemical evolution. Nucleobases, aminoacids and many other complex organic molecules can be evolved through this pathway. We report an explorative study based on automated reaction search method that avoid the cognitive bias in searching the chemical reaction space. We have discussed the chemical space of HCN dimer elaborately, and the important trimers and tetramers are discussed briefly. A component wise molecular fingerprint based methodology is proposed for identifying molecular similarity. Overall, we present four different thermal routes to cis/trans-2,3-diaminomaleonitrile and 4-aminoimidazole-5-carbonitrile, the important intermediates in the prebiotic chemistry.