TWO FLUORO COMPOUNDS OF MAIN GROUP ELEMENTS: SYNTHESIS, CHARACTERIZATION, THEORETICAL AND SPECTROSCOPIC STUDY
A. Lashgari1, S. Ghammamy1, R. Ramirez-Tagle2, G. Salgado-Moran3
1Imam Khomeini International University, Qazvin, Iran
2Universidad Bernardo O¢Higgins, Santiago, Chile
rramirez@ubo.cl
3Universidad Andres Bello, Concepcion, Chile
Ключевые слова: synthesis, halo compounds, main group elements, computation, spectroscopic studies
Страницы: 1566-1574
Аннотация
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 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 time-dependent 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 shows that the experimental results correlate well with the predicted data.
DOI: 10.15372/JSC20150807 |
