Yu-jie Wu, Xiao-ran Zhao, Hai-yue Gao, Wei-jun Jin. Triangular Halogen Bond and Hydrogen Bond Supramolecular Complex Consisting of Carbon Tetrabromide, Halide, and Solvent Molecule: A Theoretical and Spectroscopic Study[J]. Chinese Journal of Chemical Physics , 2014, 27(3): 265-273. doi: 10.1063/1674-0068/27/03/265-273
Citation: Yu-jie Wu, Xiao-ran Zhao, Hai-yue Gao, Wei-jun Jin. Triangular Halogen Bond and Hydrogen Bond Supramolecular Complex Consisting of Carbon Tetrabromide, Halide, and Solvent Molecule: A Theoretical and Spectroscopic Study[J]. Chinese Journal of Chemical Physics , 2014, 27(3): 265-273. doi: 10.1063/1674-0068/27/03/265-273

Triangular Halogen Bond and Hydrogen Bond Supramolecular Complex Consisting of Carbon Tetrabromide, Halide, and Solvent Molecule: A Theoretical and Spectroscopic Study

doi: 10.1063/1674-0068/27/03/265-273
Funds:  This work was supported by the National Natural Science Foundation of China (No.20675009 and No. 90922023). The basis set aug-cc-pVDZ-PP for iodine atom is downloaded at the website http://bse.pnl.gov/bse/portal.
  • Received Date: 2013-07-11
  • The theoretical calculation and spectroscopic experiments indicate a kind of triangu-lar three bonding supramolecular complexes CBr4…X-…H-C, which consist of carbon tetrabromide, halide, and protic solvent molecule (referring to dichloromethane, chloro-form and acetonitrile), can be formed in solution. The strength of halogen and hydro-gen bonds in the triangular complexes using halide as common acceptor obeys the order of iodide>bromide>chloride. The halogen and hydrogen bonds work weak-cooperatively. Charge transfer bands of halogen bonding complexes between CBr4 and halide are observed in UV-Vis absorption spectroscopy in three solvents, and then the stoichiometry of 1:1, for-mation constants K and molar extinction coefficients ? of the halogen bonding complexes are obtained by Benesi-Hildebrand method. The K and ? show a dependence on the solvent dielectric constant and, on the whole, obey an order of iodide>bromide>chloride in the samesolvents. Furthermore, the C-H vibrational frequencies of solvent molecules vary obviously with the addition of halide, which indicates the C-H…X- interaction. The experimental data indicate that the halogen bond and hydrogen bond coexist by sharing a common halide acceptor as predicted by calculation.
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Triangular Halogen Bond and Hydrogen Bond Supramolecular Complex Consisting of Carbon Tetrabromide, Halide, and Solvent Molecule: A Theoretical and Spectroscopic Study

doi: 10.1063/1674-0068/27/03/265-273
Funds:  This work was supported by the National Natural Science Foundation of China (No.20675009 and No. 90922023). The basis set aug-cc-pVDZ-PP for iodine atom is downloaded at the website http://bse.pnl.gov/bse/portal.

Abstract: The theoretical calculation and spectroscopic experiments indicate a kind of triangu-lar three bonding supramolecular complexes CBr4…X-…H-C, which consist of carbon tetrabromide, halide, and protic solvent molecule (referring to dichloromethane, chloro-form and acetonitrile), can be formed in solution. The strength of halogen and hydro-gen bonds in the triangular complexes using halide as common acceptor obeys the order of iodide>bromide>chloride. The halogen and hydrogen bonds work weak-cooperatively. Charge transfer bands of halogen bonding complexes between CBr4 and halide are observed in UV-Vis absorption spectroscopy in three solvents, and then the stoichiometry of 1:1, for-mation constants K and molar extinction coefficients ? of the halogen bonding complexes are obtained by Benesi-Hildebrand method. The K and ? show a dependence on the solvent dielectric constant and, on the whole, obey an order of iodide>bromide>chloride in the samesolvents. Furthermore, the C-H vibrational frequencies of solvent molecules vary obviously with the addition of halide, which indicates the C-H…X- interaction. The experimental data indicate that the halogen bond and hydrogen bond coexist by sharing a common halide acceptor as predicted by calculation.

Yu-jie Wu, Xiao-ran Zhao, Hai-yue Gao, Wei-jun Jin. Triangular Halogen Bond and Hydrogen Bond Supramolecular Complex Consisting of Carbon Tetrabromide, Halide, and Solvent Molecule: A Theoretical and Spectroscopic Study[J]. Chinese Journal of Chemical Physics , 2014, 27(3): 265-273. doi: 10.1063/1674-0068/27/03/265-273
Citation: Yu-jie Wu, Xiao-ran Zhao, Hai-yue Gao, Wei-jun Jin. Triangular Halogen Bond and Hydrogen Bond Supramolecular Complex Consisting of Carbon Tetrabromide, Halide, and Solvent Molecule: A Theoretical and Spectroscopic Study[J]. Chinese Journal of Chemical Physics , 2014, 27(3): 265-273. doi: 10.1063/1674-0068/27/03/265-273

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