Synthesis and characterization of (CnHm)4N[TiF4X] (n =1–4, m =3-9 and X =F-,Cl- and Br-) complexes and Density Founctional Theory (DFT) computational calculations on this complexes.

Ebrahimzaderajaei, Gholamreza and Rostamzademansor, Somayyeh and Ghammamy, Shahriare and Mehrani, Kheyrollah (2008) Synthesis and characterization of (CnHm)4N[TiF4X] (n =1–4, m =3-9 and X =F-,Cl- and Br-) complexes and Density Founctional Theory (DFT) computational calculations on this complexes. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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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 are calculated at the B3LYP/6-311G(d,p) level of theory. Also Harmonic vibrational frequencies and infrared intensities for TiF5−, TiF4Cl− and TiF4Br− are studied by means of theoretical and experimental methods. The calculated frequencies are in reasonable agreement with the experiment values.

Item Type: Conference or Workshop Item (Paper)
Persian Title: Synthesis and characterization of (CnHm)4N[TiF4X] (n =1–4, m =3-9 and X =F-,Cl- and Br-) complexes and Density Founctional Theory (DFT) computational calculations on this complexes.
Persian Abstract: -
Subjects: Divisions > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Divisions: Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Subjects > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Date Deposited: 17 Jun 2019 05:40
Last Modified: 17 Jun 2019 05:40
URI: http://repository.uma.ac.ir/id/eprint/6829

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