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Related Experiment Video

Updated: Jan 29, 2026

Preparation and Reactivity of Gasless Nanostructured Energetic Materials

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Published on: April 2, 2015

Structures and Energetics of NI₃ and N₂ I₄.

Isaac M Turan¹, David W Ball¹

¹Department of Chemistry, Cleveland State University, 2121 Euclid Avenue, Cleveland, OH 44115, USA.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry

|February 14, 2019

Summary

New computational methods reveal that nitrogen triiodide (NI₃) and dinitrogen tetraiodide (N₂I₄) are highly unstable. Their calculated formation enthalpies confirm they readily decompose into nitrogen (N₂) and iodine (I₂).

Keywords:

N2I4 NI3 computational chemistry coupled cluster calculations thermodynamics

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Area of Science:

Computational Chemistry
Quantum Chemistry
Chemical Thermodynamics

Background:

Nitrogen triiodide (NI₃) is known for its high reactivity, making experimental determination of its properties difficult.
Dinitrogen tetraiodide (N₂I₄) has not been previously isolated, presenting significant experimental challenges.

Purpose of the Study:

To apply advanced coupled-cluster calculation methods to investigate the thermodynamic properties of NI₃ and N₂I₄.
To predict the stability and enthalpy of formation for these challenging iodine-containing nitrogen compounds.

Main Methods:

Utilized advanced coupled-cluster (CC) computational methods.
Performed theoretical calculations on small molecules containing iodine, specifically NI₃ and N₂I₄.

Main Results:

Calculated the enthalpy of formation for NI₃ to be +307.7 kJ/mol.
Calculated the enthalpy of formation for N₂I₄ to be +551.6 kJ/mol.
Results indicate significant instability for both compounds relative to their decomposition products (N₂ and I₂).

Conclusions:

Both NI₃ and N₂I₄ are thermodynamically unstable.
The computational findings suggest that isolating N₂I₄ will be experimentally challenging, consistent with its high calculated enthalpy of formation.