The Beginning of HCN Polymerization: Iminoacetonitrile Formation and Its Implications in Astrochemical Environments
Artikel i vetenskaplig tidskrift, 2021

Hydrogen cyanide (HCN) is known to react with complex organic materials and is a key reagent in the formation of various prebiotic building blocks, including amino acids and nucleobases. Here, we explore the possible first step in several such processes, the dimerization of HCN into iminoacetonitrile. Our study combines steered ab initio molecular dynamics and quantum chemistry to evaluate the kinetics and thermodynamics of base-catalyzed dimerization of HCN in the liquid state. Simulations predict a formation mechanism of iminoacetonitrile that is consistent with experimentally observed time scales for HCN polymerization, suggesting that HCN dimerization may be the rate-determining step in the assembly of more complex reaction products. The predicted kinetics permits for iminoacetonitrile formation in a host of astrochemical environments, including on the early Earth, on periodically heated subsurfaces of comets, and following heating events on colder bodies, such as Saturn’s moon Titan.


prebiotic chemistry


steered ab initio molecular dynamics



Hilda Sandström

Chalmers, Kemi och kemiteknik, Kemi och biokemi

Martin Rahm

Chalmers, Kemi och kemiteknik, Kemi och biokemi

ACS Earth and Space Chemistry

24723452 (eISSN)

Vol. 5 8 2152-2159


Fysikalisk kemi


Teoretisk kemi



Relaterade dataset

Theoretical studies of iminoacetonitrile formation [dataset]

DOI: 10.5878/37fw-8a25 ID: 2021-131

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