HNCO-based synthesis of formamide in planetary atmospheres

0495088 - BFÚ 2019 RIV FR eng J - Článek v odborném periodiku
Ferus, Martin - Laitl, Vojtěch - Knížek, Antonín - Kubelík, Petr - Šponer, Jiří - Kára, J. - Šponer, Judit E. - Lefloch, B. - Cassone, Giuseppe - Civiš, Svatopluk
HNCO-based synthesis of formamide in planetary atmospheres.
Astronomy & Astrophysics. Roč. 616, SEP 5 2018 (2018), č. článku A150. ISSN 0004-6361. E-ISSN 1432-0746
Grant CEP: GA ČR GA17-05076S; GA ČR GA17-04844S
Institucionální podpora: RVO:68081707 ; RVO:61388955
Klíčová slova: nucleic-acid components * ab-initio calculations * high-energy chemistry * prebiotic synthesis * gas-phase * interstellar formamide * emission-spectroscopy * nucleobase formation * molecular-dynamics * unified mechanism
Obor OECD: Physical chemistry; Physical chemistry (UFCH-W)
Impakt faktor: 6.209, rok: 2018

Time-resolved Fourier transform infrared emission spectroscopy, Fourier transform absorption infrared spectroscopy, and high-resolution UV-ViS emission spectroscopy have been used to characterize the chemistry of isocyanic acid (HNCO) under glow discharge conditions in planetary atmospheres. HNCO mixtures (i.e., composed of di-hydrogen or ammonia) have been investigated in order to unveil the possible reaction pathways leading to the synthesis of the key prebiotic molecule formamide (HCONH2), upon planetary atmospheres containing isocyanic acid in presence of di-hydrogen and, separately, of ammonia. In addition, ab initio molecular dynamics simulations coupled with a modern metadynamics technique have been performed in order to identify the most likely chemical pathways connecting HNCO to formamide. It turned out that the direct hydrogenation of HNCO is thermodynamically favored. Incidentally, the experimental results supplied by a simplified kinetic model also proved the favorability of the reaction HNCO + H-2> HCONH2 which, moreover, spontaneously takes place in unbiased ab initio molecular dynamics simulations carried out under the effect of intense electric fields.
Trvalý link: http://hdl.handle.net/11104/0288108