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Updated: May 30, 2026
06:35
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Al(CN)6(3-) and Al(NC)6(3-) trianions.
Thomas Sommerfeld1, Bijay Bhattarai
1Department of Chemistry and Physics, Southeastern Louisiana University, SLU 10878, Hammond, LA 70402, USA. Thomas.Sommerfeld@selu.edu
Physical Chemistry Chemical Physics : PCCP
|August 19, 2011
Summary
Researchers have identified stable aluminum cyanide trianions, Al(CN)6(3-) and Al(NC)6(3-), which are smaller and more robust than previously observed trianions. These findings suggest a promising new avenue for detecting smaller, stable trianions in mass spectrometry.
Area of Science:
- Chemistry
- Physical Chemistry
- Computational Chemistry
Background:
- Smallest observed gas-phase trianions include fluorinated fullerenes and large organic systems.
- Smaller trianions have been theoretically predicted but not yet experimentally detected.
- Existing trianions face limitations in stability or material availability for synthesis.
Purpose of the Study:
- To investigate the stability and potential detectability of two isomers of the aluminum cyanide trianion: Al(CN)6(3-) and Al(NC)6(3-).
- To explore if these trianions represent a "sweet spot" for experimental observation due to their stability and synthesis accessibility.
Main Methods:
- Utilized ab initio computational methods to study the electronic structure and stability of the target trianions.
- Assessed the dissociation barriers for cyanide (CN-) units from the trianion structures.
Main Results:
- Both Al(CN)6(3-) and Al(NC)6(3-) isomers are predicted to be electronically stable.
- Substantial energy barriers against the dissociation of CN- units were identified for both isomers.
- The aluminum cyanide trianions demonstrate greater robustness compared to alkali halide trianions.
Conclusions:
- The studied aluminum cyanide trianions are predicted to be stable enough for potential detection in mass spectrometry.
- These trianions offer a favorable balance of stability and accessible precursor materials, surpassing limitations of other small trianions.
- This research opens new possibilities for the experimental observation of novel, small, and stable gas-phase trianions.
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