Matches in SemOpenAlex for { <https://semopenalex.org/work/W3204407965> ?p ?o ?g. }
- W3204407965 endingPage "A84" @default.
- W3204407965 startingPage "A84" @default.
- W3204407965 abstract "Context. Cytosine, thymine, and uracil are three of the five primary nucleobases that function as the fundamental units of the genetic code in nucleic acids. In searching the extraterrestrial origins of microscopic life, previous studies have reported formation routes of nucleobases in interstellar ice analogs. The present work explores the possibility that nucleobases could form from small molecules through gas-phase reactions in the interstellar medium (ISM). Aims. We aim to search energetically favorable synthetic routes toward the formation of cytosine, thymine, and uracil via gas-phase reactions, using first principles calculations. Based on the computation of a reaction energy barrier and reactant formation energy, we tried to identify the specific interstellar environments favorable to the formation of the nucleobases, with respect to the previously reported detection of relevant reactants in the ISM. Methods. Density functional theory calculations were carried out to investigate the chemical reaction pathways using the M06 functional with 6-31+G(d,p)/6-311++G(d,p) basis sets. An ab initio Møller-Plesset perturbation theory in the second order (MP2) was also used to corroborate the results. Results. We report synthetic routes toward the formation of cytosine, thymine, and uracil through gas-phase reactions between partially dehydrogenated formamide (H 2 NCHO) and vinyl cyanide (H 2 CCHCN). The most energetically favorable pathway to the formation of 1H-pyrimidin-2-one (C 4 H 4 N 2 O), a direct precursor of nucleobases, was found in a molecule-radical reaction between HNCHO and H 2 CCHCN, with an energy barrier of 19.3 kcal mol −1 . The energy barriers for the optimal reaction pathways between C 4 H 4 N 2 O and amino, methyl, or hydroxyl to finally produce cytosine, thymine, or uracil are about 11.3, 18.6, or 19.9 kcal mol −1 , respectively. Conclusions. The optimal energy barriers of 19.3 and 23.8 kcal mol −1 roughly correspond to a reaction rate coefficient of 10 −11 cm 3 s −1 at 180 and 220 K, respectively. This indicates that the reaction could be thermally feasible through a gas-phase reaction in hot molecular cores or in the inner part of the protoplanetary disks. In contrast, the energy barriers for the reactions between other dehydrogenated radicals and molecules are relatively high, which corresponds to the extinction energy of far-ultraviolet photons in photo-dissociation regions. Furthermore, the computed pathways suggest that prior H migration in the reactants could be the key rate-determining process for the synthesis of the primary nucleobases." @default.
- W3204407965 created "2021-10-11" @default.
- W3204407965 creator A5020226724 @default.
- W3204407965 creator A5024931578 @default.
- W3204407965 creator A5029282098 @default.
- W3204407965 creator A5071055722 @default.
- W3204407965 creator A5088840456 @default.
- W3204407965 date "2021-12-01" @default.
- W3204407965 modified "2023-10-18" @default.
- W3204407965 title "Gas-phase formation of interstellar nucleobases from dehydrogenated formamide and vinyl cyanide" @default.
- W3204407965 cites W1024237197 @default.
- W3204407965 cites W1544499089 @default.
- W3204407965 cites W1620067153 @default.
- W3204407965 cites W1650065082 @default.
- W3204407965 cites W1978741562 @default.
- W3204407965 cites W1980744721 @default.
- W3204407965 cites W1984532153 @default.
- W3204407965 cites W1997808949 @default.
- W3204407965 cites W2001727806 @default.
- W3204407965 cites W2005543297 @default.
- W3204407965 cites W2008265401 @default.
- W3204407965 cites W2010103805 @default.
- W3204407965 cites W2017531437 @default.
- W3204407965 cites W2021343647 @default.
- W3204407965 cites W2026586009 @default.
- W3204407965 cites W2027902774 @default.
- W3204407965 cites W2031750673 @default.
- W3204407965 cites W2034813140 @default.
- W3204407965 cites W2039591430 @default.
- W3204407965 cites W2047382203 @default.
- W3204407965 cites W2048719925 @default.
- W3204407965 cites W2057980421 @default.
- W3204407965 cites W2080420141 @default.
- W3204407965 cites W2081022071 @default.
- W3204407965 cites W2085948666 @default.
- W3204407965 cites W2091398922 @default.
- W3204407965 cites W2092202334 @default.
- W3204407965 cites W2094490032 @default.
- W3204407965 cites W2100894722 @default.
- W3204407965 cites W2101781789 @default.
- W3204407965 cites W2126676599 @default.
- W3204407965 cites W2139033838 @default.
- W3204407965 cites W2144635505 @default.
- W3204407965 cites W2146165145 @default.
- W3204407965 cites W2148340339 @default.
- W3204407965 cites W2149706561 @default.
- W3204407965 cites W2150697053 @default.
- W3204407965 cites W2170292914 @default.
- W3204407965 cites W2329714896 @default.
- W3204407965 cites W2339231769 @default.
- W3204407965 cites W2342977853 @default.
- W3204407965 cites W2390906711 @default.
- W3204407965 cites W2562860751 @default.
- W3204407965 cites W2592479899 @default.
- W3204407965 cites W2798617068 @default.
- W3204407965 cites W2886705051 @default.
- W3204407965 cites W2889324679 @default.
- W3204407965 cites W2894869005 @default.
- W3204407965 cites W2898151942 @default.
- W3204407965 cites W2963941288 @default.
- W3204407965 cites W2976837000 @default.
- W3204407965 cites W3013863612 @default.
- W3204407965 cites W3043521532 @default.
- W3204407965 cites W3093368526 @default.
- W3204407965 cites W3098225965 @default.
- W3204407965 cites W3099636363 @default.
- W3204407965 cites W3100284392 @default.
- W3204407965 cites W3100287137 @default.
- W3204407965 cites W3101818877 @default.
- W3204407965 cites W3102500414 @default.
- W3204407965 cites W3102671337 @default.
- W3204407965 cites W3102742418 @default.
- W3204407965 cites W3104683161 @default.
- W3204407965 cites W3104887383 @default.
- W3204407965 cites W3105099149 @default.
- W3204407965 cites W3121624219 @default.
- W3204407965 cites W4254294697 @default.
- W3204407965 doi "https://doi.org/10.1051/0004-6361/202140744" @default.
- W3204407965 hasPublicationYear "2021" @default.
- W3204407965 type Work @default.
- W3204407965 sameAs 3204407965 @default.
- W3204407965 citedByCount "3" @default.
- W3204407965 countsByYear W32044079652022 @default.
- W3204407965 countsByYear W32044079652023 @default.
- W3204407965 crossrefType "journal-article" @default.
- W3204407965 hasAuthorship W3204407965A5020226724 @default.
- W3204407965 hasAuthorship W3204407965A5024931578 @default.
- W3204407965 hasAuthorship W3204407965A5029282098 @default.
- W3204407965 hasAuthorship W3204407965A5071055722 @default.
- W3204407965 hasAuthorship W3204407965A5088840456 @default.
- W3204407965 hasBestOaLocation W32044079651 @default.
- W3204407965 hasConcept C121332964 @default.
- W3204407965 hasConcept C147597530 @default.
- W3204407965 hasConcept C151730666 @default.
- W3204407965 hasConcept C152365726 @default.
- W3204407965 hasConcept C178790620 @default.
- W3204407965 hasConcept C185592680 @default.
- W3204407965 hasConcept C196939603 @default.