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HNCO-based synthesis of formamide in planetary atmospheres
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SYSNO ASEP 0495088 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title HNCO-based synthesis of formamide in planetary atmospheres Author(s) Ferus, Martin (UFCH-W) ORCID, RID
Laitl, Vojtěch (UFCH-W) ORCID
Knížek, Antonín (UFCH-W) ORCID, RID, SAI
Kubelík, Petr (UFCH-W) RID, ORCID
Šponer, Jiří (BFU-R) RID, ORCID
Kára, J. (CZ)
Šponer, Judit E. (BFU-R) RID, ORCID
Lefloch, B. (FR)
Cassone, Giuseppe (BFU-R) ORCID
Civiš, Svatopluk (UFCH-W) RID, ORCID, SAINumber of authors 10 Article number A150 Source Title Astronomy & Astrophysics. - : EDP Sciences - ISSN 0004-6361
Roč. 616, SEP 5 2018 (2018)Number of pages 11 s. Publication form Online - E Language eng - English Country FR - France Keywords nucleic-acid components ; ab-initio calculations ; high-energy chemistry ; prebiotic synthesis ; gas-phase ; interstellar formamide ; emission-spectroscopy ; nucleobase formation ; molecular-dynamics ; unified mechanism Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry Subject RIV - cooperation J. Heyrovsky Institute of Physical Chemistry - Physical ; Theoretical Chemistry R&D Projects GA17-05076S GA ČR - Czech Science Foundation (CSF) GA17-04844S GA ČR - Czech Science Foundation (CSF) Institutional support BFU-R - RVO:68081707 ; UFCH-W - RVO:61388955 UT WOS 000444015000001 DOI 10.1051/0004-6361/201833003 Annotation 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. Workplace Institute of Biophysics Contact Jana Poláková, polakova@ibp.cz, Tel.: 541 517 244 Year of Publishing 2019
Number of the records: 1