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Two fluoro compounds of main group elements: Synthesis, characterization, theoretical and spectroscopic study

  • Structure and Properties of Coordination Compounds
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Abstract

Two new compounds of fluorine: (C2H5)4N[I2F] and (C2H5)4N[Br2F], have been easily synthesized in a nearly quantitative by a direct reaction of (C2H5)4NF, I2 and Br2. The products were isolated and characterized by elemental analysis and spectroscopic methods such as: Fourier transform infrared spectroscopy (FTIR) and ultraviolet-visible spectroscopy (UV-Vis). These compounds have been studied computationally with the Scalar ZORA relativistic level of theory using the ADF program package. The molecular parameters, and vibrational spectra were calculated. The excitation energies were found by timedependent perturbation density functional theory (TD-DFT). Molecule optimization, frequencies and excitation energies were calculated with standard Slatertype-orbital (STO) basis sets with triple-zeta quality double plus polarization functions (TZ2P) for all atoms. The FTIR, UV-Vis spectra and assignment of principal transitions and total density of state (TDOS) were extracted using the GaussSum 2.2 program. The comparison between experimental and calculated values showes that the experimental results correlate well with the predicted data.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran

    A. Lashgari & S. Ghammamy

  2. Universidad Bernardo O´Higgins, Laboratorio de Bionanotecnologia, Santiago, Chile

    R. Ramirez-Tagle

  3. Facultad de Ciencias Exactas, Departamento de química, Universidad Andrés Bello, sede Concepción, Concepción, Chile

    G. Salgado-Moran

Authors
  1. A. Lashgari
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  2. S. Ghammamy
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  3. R. Ramirez-Tagle
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  4. G. Salgado-Moran
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Corresponding author

Correspondence to R. Ramirez-Tagle.

Additional information

Original Russian Text © 2015 A. Lashgari, S. Ghammamy, R. Ramirez-Tagle, G. Salgado-Moran.

The text was submitted by the authors in English. Translated from Zhurnal Strukturnoi Khimii, Vol. 56, No. 8, pp. 1566-1574, December, 2015.

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Lashgari, A., Ghammamy, S., Ramirez-Tagle, R. et al. Two fluoro compounds of main group elements: Synthesis, characterization, theoretical and spectroscopic study. J Struct Chem 56, 1505–1513 (2015). https://doi.org/10.1134/S0022476615080077

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  • DOI: https://doi.org/10.1134/S0022476615080077

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