Two fluoro compounds of main group elements: Synthesis, characterization, theoretical and spectroscopic study
作者： A. Lashgari , S. Ghammamy , R. Ramirez-Tagle , G. Salgado-Moran
DOI: 10.1134/S0022476615080077
关键词:
摘要: Two new compounds of fluorine: (C2H5)4N[I2F] and (C2H5)4N[Br2F], have been easily synthesized in a nearly quantitative by direct reaction (C2H5)4NF, I2 Br2. The products were isolated characterized elemental analysis spectroscopic methods such as: Fourier transform infrared spectroscopy (FTIR) ultraviolet-visible (UV-Vis). These studied computationally with the Scalar ZORA relativistic level theory using ADF program package. molecular parameters, vibrational spectra calculated. excitation energies found timedependent perturbation density functional (TD-DFT). Molecule optimization, frequencies calculated standard Slatertype-orbital (STO) basis sets triple-zeta quality double plus polarization functions (TZ2P) for all atoms. FTIR, UV-Vis assignment principal transitions total state (TDOS) extracted GaussSum 2.2 program. comparison between experimental values showes that results correlate well predicted data.
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