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Volume 1 Issue 1
 
Volume & Issue: Volume 1 Issue 1

Synthesis and Characterization of N(C2H5)4+TiF5-, N(CH3)4+TiF4Cl- , N(C4H9)4+TiF4Br- and Density functional theory calculations of TiF5-,TiF4Cl- and TiF4Br -anions
  Volume 1,Issue 1
 

Author :

Shahriar Ghammamy

 

Abstract :

The reaction of TiF4 with salts (C2H5)4NF, (CH3)4NCl and (C4H9)4NBr, in anhydrous CH3CN produced complexes [TiF4X]- (X=F-,Cl-,Br-). These were characterized by elemental analysis, IR, UV/Visible and 81Br NMR spectroscopy. In this paper, the optimized geometries and frequencies of the stationary point and the minimum-energy paths are calculated at the B3LYP/6-311G (d,p) level of theory too. Theoretical results showed that the Ti-X (X= F, Cl, Br) bond length values for the [TiF4X]- in compounds 1-3 are 1.863, 2.453 and 2.610 A respectively. On the other hand the Ti-F bond length values in [TiF4X]- are 1.863, 1.838 and 1.837 A, respectively. These results reveal that the bond order for Ti-X bonds decrease from compounds 1 to 3, while for Ti-F bonds, the bond orders increase. These results reveal that the bond order for Ti-X bonds decrease from compounds 1 to 3, while for Ti-F bonds, the bond orders increase. It can be concluded that the decrease of Ti-X bonds lengths and the increase of Ti-F5 bond lengths in compounds 1-3 result from the increase of the hyperconjugation from compounds 1 to 3. Harmonic vibrational frequencies and infrared intensities forTiF5?, TiF4Cl? and TiF4Br? are studied by means of theoretical and experimental methods. The calculated frequencies are in reasonable agreement with the experimental values.

 

Keywords :

Titanium (IV) fluorides - Synthesis ab initio calculations - density functional calculations - Vibrational analysis - B3LYP level

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