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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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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. |
format | Online Article Text |
id | pubmed-10226121 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT sandstromhilda crossroadsattheoriginofprebioticchemicalcomplexityhydrogencyanideproductdiversification AT rahmmartin crossroadsattheoriginofprebioticchemicalcomplexityhydrogencyanideproductdiversification |