Computational Investigation on the Thermodynamics of H2CO + NH2 → NH2CHO + H on Interstellar Water Ice Surfaces

Formamide has a key role in prebiotic chemistry as it is the simplest molecule containing four most important atoms from biological point of view: hydrogen, carbon, nitrogen and oxygen. Due to its importance, formation this been studied different pathways have considered both gas-phase on ices dust grains since was first detected. In present work, thermodynamics route formamide starting NH2 H2CO, reaction channel proposed occur gas phase, theoretically investigated scenario taking place icy modelled by cluster periodic approach. Different DFT functionals employed obtain accurate energy values for mechanistic steps involved reaction.