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Theoretical study on the structural, vibrational, and thermodynamic properties of the (Br2GaN3) n (n = 1–4) clusters

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Abstract

The molecular geometries, vibrational properties, and thermodynamic properties of the clusters (Br2GaN3) n (n = 1–4) were studied at the B3LYP/6-311+G* level. The optimized clusters (Br2GaN3) 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 (Br2GaN3) 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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Authors and Affiliations

  1. School of Chemistry and Resources Environment, Linyi University, Linyi, Shandong, 276005, China

    Qi-Ying Xia, Qing-Fu Lin & Wen-Wei Zhao

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  1. Qi-Ying Xia
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  2. Qing-Fu Lin
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  3. Wen-Wei Zhao
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Correspondence to Qi-Ying Xia.

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Xia, QY., Lin, QF. & Zhao, WW. Theoretical study on the structural, vibrational, and thermodynamic properties of the (Br2GaN3) n (n = 1–4) clusters. J Mol Model 18, 905–911 (2012). https://doi.org/10.1007/s00894-011-1126-0

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  • DOI: https://doi.org/10.1007/s00894-011-1126-0

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