# New quantum chemical computations of formamide deuteration support a gas-phase formation of this prebiotic molecule

## TL;DR

This study uses quantum chemical calculations to support the idea that formamide, a molecule important for the emergence of life, forms in the gas phase rather than on dust grains, based on observed deuteration ratios.

## Contribution

It provides new rate coefficient calculations for deuterated formamide formation, clarifying previous misconceptions and supporting a gas-phase formation pathway.

## Key findings

- Deuteration ratios are similar for all three forms at 100 K.
- Reaction rates for deuterated and non-deuterated species differ, with non-deuterated reacting faster.
- Gas-phase formation of formamide aligns with observational data.

## Abstract

Based on recent work, formamide might be a potentially very important molecule in the emergence of terrestrial life. Although detected in the interstellar medium for decades, its formation route is still debated, whether in the gas phase or on the dust grain surfaces. Molecular deuteration has proven to be, in other cases, an efficient way to identify how a molecule is synthesised. For formamide, new published observations towards the IRAS16293-2422 B hot corino show that its three deuterated forms have all the same deuteration ratio, 2--5%, and that this is a factor 3--8 smaller than that measured for H2CO towards the IRAS16293-2422 protostar. Following a previous work on the gas-phase formamide formation via the reaction NH2 + H2CO -> HCONH2 + H, we present here new calculations of the rate coefficients for the production of monodeuterated formamide through the same reaction, starting from monodeuterated NH2 or H2CO. Some misconceptions regarding our previous treatment of the reaction are also cleared up. The results of the new computations show that, at the 100 K temperature of the hot corino, the rate of deuteration of the three forms is the same, within 20%. On the contrary, the reaction between non-deuterated species proceeds three times faster than that with deuterated ones. These results confirm that a gas-phase route for the formation of formamide is perfectly in agreement with the available observations.