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Theoretical studies of iminoacetonitrile formation

SND-ID: 2021-131-1. Version: 1. DOI: https://doi.org/10.5878/37fw-8a25

Associated documentation

Citation

Creator/Principal investigator(s)

Hilda Sandström - Chalmers University of Technology, Department of Chemistry and Chemical engineering orcid

Martin Rahm - Chalmers university of technology, Department of Chemistry and Chemical Engineering orcid

Research principal

Chalmers University of Technology - Chemistry and Chemical Engineering rorId

Description

The purpose of this study is to investigate the dimerisation of HCN in the condensed phase. The included data consists of quantum chemical calculations and optimized structures involved in base-catalysed iminoacetonitrile formation. The dataset includes outputs from calculations done in Gaussian16, molecular dynamics simulations performed in CP2K v6.1, and calculations performed with the Vienna ab initio simulation package (v 5.4.4). The quantum chemical calculations are used to construct the energy profile of the iminoacetonitrile formation, providing information on the reaction kinetics and thermodynamics.

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Method and outcome

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Administrative information

Responsible department/unit

Chemistry and Chemical Engineering

Funding

  • Funding agency: Swedish research council rorId
  • Funding agency's reference number: 2016-04127
  • Project name on the application: Functional Materials Prediction with Implications for the Origin of Life and Planetary Science
Topic and keywords

Research area

Theoretical chemistry (Standard för svensk indelning av forskningsämnen 2011)

Keywords

Metadynamics, Iminoacetonitrile, Hydrogen cyanide

Publications
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License

CC BY 4.0

Versions

Version 1. 2021-07-26

Version 1: 2021-07-26

DOI: https://doi.org/10.5878/37fw-8a25

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Published: 2021-07-26