arXiv subjects

J. Lupi

Publications and source records attributed to J. Lupi.

2 recordsLinked to original sources

arXiv2020

The quest for a plausible formation route of formyl cyanide in the interstellar medium: a state-of-the-art quantum-chemical and kinetic approach

Interstellar complex organic molecules (iCOMs) are assumed to be mainly formed on dust-grain surfaces. However, neutral gas-phase reactions in the interstellar medium (ISM) can play an important role. In this paper, by investigating the reaction between aldehydes and the cyano radical, we show that both formaldehyde (CH$_2$O) and acetaldehyde (CH$_3$CHO) can lead to the formation of formyl cyanide (HCOCN). Owing to accurate quantum-chemical computations followed by rate constant evaluations, we have been able to suggest and validate an effective mechanism for the formation of HCOCN, one of the molecules observed in the ISM. Quite interestingly, the mechanism starting from CH$_2$O is very effective at low temperature, while that involving CH$_3$CHO becomes more efficient at temperatures above 200 K.

astro-ph.GA↗

arXiv2020

A twist on the reaction of the CN radical with methylamine in the interstellar medium: new hints from a state-of-the-art quantum-chemical study

Despite the fact that the majority of current models assume that interstellar complex organic molecules (iCOMs) are formed on dust-grain surfaces, there is some evidence that neutral gas-phase reactions play an important role. In this paper, we investigate the reaction occurring in the gas phase between methylamine (CH$_3$NH$_2$) and the cyano (CN) radical, for which only fragmentary and/or inaccurate results have been reported to date. This case study allows us to point out the pivotal importance of employing quantum-chemical calculations at the state of the art. Since the two major products of the CH$_3$NH$_2$ + CN reaction, namely the CH$_3$NH and CH$_2$NH$_2$ radicals, have not been spectroscopically characterized yet, some effort has been made for filling this gap.

physics.chem-ph↗