Hydrogenations of Isocyanic Acid: A Computational Study on Four Possible Concerted Paths for Formamide Formation

Interstellar formations and significances of formamide as a possible prebiotic precursor, for many complex organic molecules life are well studied in recent times. In this work, computational studies (B3LYP, wB97xD, MP2, CCSD(T)) have been carried out to study the formation mechanism formamide, from HNCO + H2, via concerted paths. Beside well-studied, Direct Route, three new routes, imine, carbene Oxime intermediate routes investigated. Carbene oxime were found be endothermic hence may not useful interstellar circumstances. On other hand, imine route, being slightly exothermic, considered an auxiliary channel direct route. Detailed these two out. Also, based only on qualitative analysis possibility tunnelling, we suggested usefulness reaction paths cryogenic conditions molecular clouds. We hope will our future understanding about astrochemistry origin life.