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

A. Lashgari, S. Ghammamy, R. Ramirez-Tagle, G. Salgado-Moran

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

1 Cita (Scopus)

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)1505-1513
Número de páginas9
PublicaciónJournal of Structural Chemistry
Volumen56
N.º8
DOI
EstadoPublicada - 1 dic 2015

Áreas temáticas de ASJC Scopus

  • Química inorgánica
  • Química física y teórica
  • Química de los materiales

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