Reaction mechanism of CN + c-C₃H₆. A computational study

MONASCAL, YELJAIR; BADENES, MARÍA PAULA

Conferencia; Life and Space Conference 2023 (Online); 2023

Polish Astrobiology Society

To date, around 300 molecular species have been identified in the vast expanse of the interstellar medium (ISM) and the circumstellar regions of the Milky Way. Despite cyclopropane´s lack of a permanent dipole moment, making it undetectable through rotational spectroscopy in the ISM, but can be detected by IR spectroscopy. In fact, recent studies confirm production of cyclopropane in analogues of interstellar metthane ice. Although cyclopropane has not been detected in Titan´s atmosphere, it is anticipated that it could be a reaction product in this environment. Therefore, the reactivity between c-C3H6 and well-known astrochemical species is a topic of great interest. This reactivity can provide information on possible reaction products, including more complex prebiotic molecules, that could be observed using radio astronomy. Consequently, cyclopropane emerges as a molecule of notable relevance in the field of interstellar and planetary chemistry.In this study, we conduct a computational investigation of the potential energy surface related to the reaction between cyclopropane (c-C3H6) and the CN radical. We utilize high-level quantum chemical calculations to offer new insights into the reactivity of these species, of particular interest in the context of astrochemistry.