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Title: The reactivity of cyclopropyl cyanide in titan's atmosphere: a possible pre-biotic mechanism
Author: López Marne, Estefanía
Ascenzi, D.
Tosi, P.
Bofill i Villà, Josep M.
Andrés Llopis, Jaime de
Albertí i Wirsing, Margarida
Lucas Alcorta, José María
Aguilar Navarro, Antonio
Keywords: Saturn (Planeta)
Saturn (Planet)
Issue Date: 23-Jan-2018
Publisher: Royal Society of Chemistry
Abstract: Cyclopropyl cyanide and other simple nitriles detected in Titan's atmosphere could be precursors leading to the formation of organic macromolecules in the atmosphere of Saturn's largest satellite. Proposing a thermodynamically possible mechanism that explains their formation and supports experimental results represents a difficult challenge. Experiments done in the Atomic and Molecular Physics Laboratory at the University of Trento (AMPL) have studied the ion-molecule reaction between cyclopropyl cyanide and its protonated form, with reaction products being characterized by mass spectrometry. In addition to the expected ion-molecule adduct stabilized by non-covalent long-range interactions, in this work we prove that another distinct species having the same mass to charge ratio (m/z) of 135 is also produced. Moreover, from a previous study of the neutral cyclopropyl cyanide potential energy surface (PES) which shows a partial biradical character it has been possible to characterize the formation through the bimolecular reaction of a new covalent cyclic organic molecule. Calculations have been carried out at the ab initio Møller-Plesset (MP2) level of theory, ensuring the connectivity of the stationary points by using the intrinsic reaction coordinate (IRC) procedure. In order to characterize the reaction transition state, multireference calculations were done using a complete active space involving six electrons and six molecular orbitals [CAS (6 e􏰀, 6 m.o.)]. This study opens the possibility of exploring the formation of new organic molecules by gaseous phase ion-molecule interaction schemes, with such molecules having relevance in interstellar space and in astrobiology (and may be involved in prebiotic molecular evolution).
Note: Versió postprint del document publicat a:
It is part of: Physical Chemistry Chemical Physics, 2018, vol. 20, num. 9, p. 6198-6210
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ISSN: 1463-9076
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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