| Autor: |
Faouzi Hlel, N. Weslati, I. Chaabane |
| Rok vydání: |
2014 |
| Předmět: |
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| Zdroj: |
Vibrational Spectroscopy. 73:116-126 |
| ISSN: |
0924-2031 |
| DOI: |
10.1016/j.vibspec.2014.05.009 |
| Popis: |
The salt bis-tetrapropylammonium tetrachloroantimonate (III) is crystallized in the monoclinic system with the P2 1 / c space group. The unit cell dimensions are: a = 18.1973(5) A, b = 15.7225(4) A, c = 13.6491(3) A, β = 91.65(1)° and Z = 4. The vibrational spectra have been measured at room temperature by FT-infrared spectroscopy (4000–400 cm −1 ) on polycrystalline samples, and by FT-Raman spectroscopy (3500–30 cm −1 ) on monocrystals. The structure of the 2[N(C 3 H 7 ) 4 ]SbCl 4 formed by two types of cations (C 3 H 7 ) 4 N + and two types of anions [SbCl 4 ] − was optimized by density functional theory (DFT) using the B3LYP method. Actually the values obtained by the B3LYP/LanL2MB basis with the aid of a calculation of the potential energy distribution (PED) are in good agreement with the experimental data. A root mean square (rms) difference value was calculated and the small differences between experimental and calculated modes have been interpreted by intermolecular interactions with-in the crystal. A comparison between the results of the 2[N(C 3 H 7 ) 4 ]SbCl 4 compound and the simulated compounds based on the (CH 3 ) 4 N + ) and (C 2 H 5 ) 4 N + fragments, shows an increase in the wavenumber of the bands assigned to the stretching vibration of the (N C) group for the 2[N(C 3 H 7 ) 4 ]SbCl 4 compound. The comparison between the [N(C 3 H 7 ) 4 ]Cl ligand and the 2[N(C 3 H 7 ) 4 ]SbCl 4 compound of the infrared and Raman spectrum shows an increase in the wavenumber for the bands assigned to the stretching vibration of (CH 3 ) and the bending vibration of (NC 4 ) groups in the 2[N(C 3 H 7 ) 4 ]SbCl 4 compound. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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