RT Journal Article
T1 Combined crossed molecular beams and computational study on the N(<sup>2</sup>D) + HCCCN(X<sup>1</sup>Σ<sup>+</sup>) reaction and implications for extra-terrestrial environments
A1 Recio Ibáñez, Pedro
A1 Balucani, Nadia
A1 Casavecchia, Piergiorgio
A1 Ferlin, Francesco
A1 Liang, Pengxiao
A1 Mancini, Luca
A1 Marchione, Demian
A1 Pannacci, Giacomo
A1 Rosi, Marzio
A1 Tan, Yuxin
A1 Vaccaro, Luigi
A1 Vanuzzo, Gianmarco
AB The reaction of the nitrogen atom (N) in its first electronically excited state (2D) with cyanoacetylene (HC3N) has been investigated under single-collision conditions by using the crossed molecular beam method with mass spectrometric detection at a collision energy of 31 kJ mol−1. With the support of electronic structure calculations, we found that this reaction proceeds via the barrierless addition of the N(2D) atom to the carbon–carbon triple bond of HC3N, followed by the formation of a cyclic intermediate adduct HC(N)CCN, which dissociates to C(N)CCN + H products or isomerises to a more stable intermediate HNCCCN by H-migration and ring-opening processes. The long-lived HNCCCN complex produces the linear 3Σg– ground state dicyanocarbene (NCCCN) radical plus atomic hydrogen through a barrierless unimolecular dissociation accompanied by a negligible competitive channel forming the NCCCN radical (1A1) with a bent C2v structure plus H. The main product of this neutral-neutral reaction is the 3NCCCN radical that could be a potential precursor to form other nitriles (C2N2, C3N) or more complex organic species in planetary atmospheres, such as that of Titan and Pluto, in cometary comas, and in UV irradiated interstellar environments.
PB Taylor & Francis
SN 0026-8976
SN 1362-3028
YR 2021
FD 2021-07-05
LK https://hdl.handle.net/20.500.14352/131409
UL https://hdl.handle.net/20.500.14352/131409
LA eng
NO Liang, P., Mancini, L., Marchione, D., Vanuzzo, G., Ferlin, F., Recio, P., … Balucani, N. (2022). Combined crossed molecular beams and computational study on the N(2D) + HCCCN(X1Σ+) reaction and implications for extra-terrestrial environments. Molecular Physics, 120(1–2). https://doi.org/10.1080/00268976.2021.1948126
NO Received 28 May 2021, Accepted 20 Jun 2021, Published online: 05 Jul 2021The authors thank Isabelle Couturier-Tamburelli (Aix-Marseille Université-PIIM, Marseille, FR), Murthy Gudipati (JPL, USA) and Benjamin Fleury (JPL, USA) for kindly sharing their experience in synthesising and handling of HC3N. Y. T. acknowledges financial support from the extra-[EU ERASMUS+ program (Academic Year 2019/2020)].This work was supported by the Italian Space Agency (ASI, DC-VUM-2017-034, Grant n° 2019–3 U.O Life in Space) and by the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 811312 for the project ‘Astro-Chemical Origins’ (ACO).
NO Italian Space Agency
NO European Union’s Horizon 2020
DS Docta Complutense
RD 21 mar 2026