About: Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Photoconversion of HCN tetramer into an imidazole derivative is one of the most likely routes for prebiotics. Although this reaction is known since the 1960’s, its photochemical intermediates have never been revealed. Using a combination of theoretical methods (excited and ground state reaction paths; QM/MM dynamics; RRKM chemical kinetics), it was shown that, among a number of different reaction pathways, only a specific sequence of steps is compatible with the experimental conditions. Multi-step mechanism for the DAMNAICN reaction that is thermodynamically and kinetically compatible with the available experimental data was identified. This mechanism rationalizes the observed ketenimine absorption and its disappearance upon heating as well as the preference for the trans isomer in the photostationary state. It is consistent with a cold environment that is required to support a high HCN concentration, and it is also consistent with the lack of luminescence during the reaction. Finally, from a more general perspective, the ultrafast energy dissipation revealed by simulations provides insight into the time scales that are relevant in photochemical prebiotic reactions. Photoconversion of HCN tetramer into an imidazole derivative is one of the most likely routes for prebiotics. Although this reaction is known since the 1960’s, its photochemical intermediates have never been revealed. Using a combination of theoretical methods (excited and ground state reaction paths; QM/MM dynamics; RRKM chemical kinetics), it was shown that, among a number of different reaction pathways, only a specific sequence of steps is compatible with the experimental conditions. Multi-step mechanism for the DAMNAICN reaction that is thermodynamically and kinetically compatible with the available experimental data was identified. This mechanism rationalizes the observed ketenimine absorption and its disappearance upon heating as well as the preference for the trans isomer in the photostationary state. It is consistent with a cold environment that is required to support a high HCN concentration, and it is also consistent with the lack of luminescence during the reaction. Finally, from a more general perspective, the ultrafast energy dissipation revealed by simulations provides insight into the time scales that are relevant in photochemical prebiotic reactions. (en)
Title	Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN (en)
skos:prefLabel	Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN (en)
skos:notation	RIV/61388963:_____/13:00394881!RIV14-AV0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	31
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Nachtigallová, Dana
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	96084
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00394881
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	computational chemistry; hydrogen cyanide chemistry; photochemistry; prebiotic synthesis; simulations (en)
http://linked.open.../riv/klicoveSlovo	hydrogen cyanide chemistry photochemistry computational chemistry simulations prebiotic synthesis
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[09E5C8A9309F]
http://linked.open...i/riv/nazevZdroje	Angewandte Chemie. International Edition in English
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	52
http://linked.open...iv/tvurceVysledku	Nachtigallová, Dana Barbatti, M. Anoop, A. Boulanger, E. Thiel, W.
http://linked.open...ain/vavai/riv/wos	000322126900024
issn	1433-7851
number of pages	4 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/anie.201303246

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