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Crossroads at the Origin of Prebiotic Chemical Complexity: Hydrogen Cyanide Product Diversification

[Image: see text] Products of hydrogen cyanide (HCN) reactivity are suspected to play important roles in astrochemistry and, possibly, the origin of life. The composition, chemical structure, and mechanistic details for formation of products from HCN’s self-reactions have, however, proven elusive fo...

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Autores principales: Sandström, Hilda, Rahm, Martin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10226121/
https://www.ncbi.nlm.nih.gov/pubmed/37166122
http://dx.doi.org/10.1021/acs.jpca.3c01504
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author Sandström, Hilda
Rahm, Martin
author_facet Sandström, Hilda
Rahm, Martin
author_sort Sandström, Hilda
collection PubMed
description [Image: see text] Products of hydrogen cyanide (HCN) reactivity are suspected to play important roles in astrochemistry and, possibly, the origin of life. The composition, chemical structure, and mechanistic details for formation of products from HCN’s self-reactions have, however, proven elusive for decades. Here, we elucidate base-catalyzed reaction mechanisms for the formation of diaminomaleonitrile and polyimine in liquid HCN using ab initio molecular dynamics simulations. Both materials are proposed as key intermediates for driving further chemical evolution. The formation of these materials is predicted to proceed at similar rates, thereby offering an explanation of how HCN’s self-reactions can diversify quickly under kinetic control. Knowledge of these reaction routes provides a basis for rationalizing subsequent reactivity in astrochemical environments such as on Saturn’s moon Titan, in the subsurface of comets, in exoplanet atmospheres, and on the early Earth.
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spelling pubmed-102261212023-05-30 Crossroads at the Origin of Prebiotic Chemical Complexity: Hydrogen Cyanide Product Diversification Sandström, Hilda Rahm, Martin J Phys Chem A [Image: see text] Products of hydrogen cyanide (HCN) reactivity are suspected to play important roles in astrochemistry and, possibly, the origin of life. The composition, chemical structure, and mechanistic details for formation of products from HCN’s self-reactions have, however, proven elusive for decades. Here, we elucidate base-catalyzed reaction mechanisms for the formation of diaminomaleonitrile and polyimine in liquid HCN using ab initio molecular dynamics simulations. Both materials are proposed as key intermediates for driving further chemical evolution. The formation of these materials is predicted to proceed at similar rates, thereby offering an explanation of how HCN’s self-reactions can diversify quickly under kinetic control. Knowledge of these reaction routes provides a basis for rationalizing subsequent reactivity in astrochemical environments such as on Saturn’s moon Titan, in the subsurface of comets, in exoplanet atmospheres, and on the early Earth. American Chemical Society 2023-05-11 /pmc/articles/PMC10226121/ /pubmed/37166122 http://dx.doi.org/10.1021/acs.jpca.3c01504 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Sandström, Hilda
Rahm, Martin
Crossroads at the Origin of Prebiotic Chemical Complexity: Hydrogen Cyanide Product Diversification
title Crossroads at the Origin of Prebiotic Chemical Complexity: Hydrogen Cyanide Product Diversification
title_full Crossroads at the Origin of Prebiotic Chemical Complexity: Hydrogen Cyanide Product Diversification
title_fullStr Crossroads at the Origin of Prebiotic Chemical Complexity: Hydrogen Cyanide Product Diversification
title_full_unstemmed Crossroads at the Origin of Prebiotic Chemical Complexity: Hydrogen Cyanide Product Diversification
title_short Crossroads at the Origin of Prebiotic Chemical Complexity: Hydrogen Cyanide Product Diversification
title_sort crossroads at the origin of prebiotic chemical complexity: hydrogen cyanide product diversification
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10226121/
https://www.ncbi.nlm.nih.gov/pubmed/37166122
http://dx.doi.org/10.1021/acs.jpca.3c01504
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