Isomerization of hydrogen cyanide and hydrogen isocyanide in a cluster environment: Quantum chemical study

Alon Zamir, Tamar Stein*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


Hydrogen cyanide (HCN) and its isomer hydrogen isocyanide (HNC) are omnipresent in the interstellar medium (ISM). The ratio between the two isomers serves as an indicator of the physical conditions in different areas of the ISM. As such, the isomerization process between the two isomers has been extensively studied on the neutral potential energy surface. Moreover, HCN and HNC are thought to be precursors of important organic molecules, such as adenine. Here, we use quantum chemistry calculations and ab initio molecular dynamics simulations to focus on the chemistry that occurs upon ionization of pure HNC clusters. We demonstrate that upon ionization of HNC clusters, a distonic ion CN⋯HCNH+ is formed, and this formation is accompanied by HNC-to-HCN isomerization. Moreover, we show that the cluster environment and the network of hydrogen bonds are crucial for the isomerization process to occur and for the stabilization of the clusters. We demonstrate that, in contrast to HNC clusters, isomerization of ionized HCN clusters can occur only for the larger clusters. In addition, we discuss the formation of aminonitrile cation in the clusters and propose a barrierless route for diaminonitrile, a known precursor of amino acids and nucleobases, to form.

Original languageAmerican English
Article number054307
JournalJournal of Chemical Physics
Issue number5
StatePublished - 7 Feb 2022

Bibliographical note

Publisher Copyright:
© 2022 Author(s).


Dive into the research topics of 'Isomerization of hydrogen cyanide and hydrogen isocyanide in a cluster environment: Quantum chemical study'. Together they form a unique fingerprint.

Cite this