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Updated: Jun 1, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Theoretical study on the structural, vibrational, and thermodynamic properties of the (Br₂GaN₃)n (n = 1-4) clusters
Qi-Ying Xia1, Qing-Fu Lin, Wen-Wei Zhao
1School of Chemistry and Resources Environment, Linyi University, Linyi, Shandong 276005, China. xiaqiying@163.com
Abstract:
The molecular geometries, vibrational properties, and thermodynamic properties of the clusters (Br(2)GaN(3))( n )(n = 1-4) were studied at the B3LYP/6-311+G* level. The optimized clusters (Br(2)GaN(3))( n )(n = 2-4) were all found to possess a cyclic structure consisting of Ga atoms bridged by the α-nitrogen of the azide groups. A discussion of the relationships between the geometrical parameters and the degree of oligomerization n is provided. Features in the IR spectra were assigned by vibrational analysis. Trends in thermodynamic properties with temperature and degree of oligomerization n are discussed. Thermodynamic analysis of the gas-phase reaction showed that the formation of the clusters (Br(2)GaN(3))( n )(n = 2-4) is thermodynamically favorable considering the enthalpies at 298.2 K. The calculated results for the Gibbs free energies were negative, which indicates that the oligomerizations can occur spontaneously at 298.2 K.
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