NDLI: The structures of tellurium( IV) halides in the gas phase and as solvated molecules

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Shlykov, Sergey A. Lentz, Dieter Titov, Anton V. Szwak, Malgorzata Girichev, Georgiy V. Giricheva, Nina I.
Description	Author Affiliation: Shlykov SA ( Ivanovo State University of Chemistry and Technology, Engels av. 7, Ivanovo, 153000, Russia. shlykov@isuct.ru)
Abstract	The structures of molecular tellurium tetrafluoride and tellurium tetrachloride were determined by a combination of gas-phase electron diffraction , mass spectrometry and quantum chemical calculations. The combined GED / MS experiments showed no evidence of decomposition of $TeF_{4}$ and TeCl $_{4}$ . No ions of oligomeric (dimeric, trimeric, etc.) or any other composition were found in the mass spectra . The monomeric molecules possess a pseudo trigonal bipyramidal structure $(C_{2v}$ symmetry) with the equatorial Te–X distances being shorter than the axial ones. The fluorine atoms are bent away from the lone pair resulting in $X_{eq}–$ Te $–X_{eq}$ and $X_{eq}–$ Te $–X_{ax}$ bond angles smaller than 120 and 90°, respectively. The structure of solvates $TeF_{4}$ (THF) $_{2}$ , $TeF_{4}$ ( dioxane ) $TeF_{4}$ (DME) $_{2}$ , $TeF_{4}(Et_{2}O)$ $TeF_{4}(toluene),$ $TeCl_{4}(CH_{3}CN)_{2},$ TeCl $_{4}(DME)$ $_{2}$ and TeCl $_{4}(dioxane)$ were determined by X-ray diffraction . The structures of tellurium tetrafluoride solvates are strongly influenced by the choice of the solvent molecules. Monomeric $TeF_{4}$ units were obtained with THF , DME and dioxane whereas fluoride bridged coordination polymers were formed using diethyl ether or toluene . All tellurium tetrachloride solvates studied contain monomeric TeCl $_{4}$ units with coordinated solvent molecules. Coordination numbers range from four in the gas phase to eight in the $TeF_{4}$ dimethoxyethane solvate. Geometric parameters of the $TeX_{4}$ molecules in the crystal, solvates and gas phase were compared. DFT, MP2, CCSD , CCSD(T) methods were applied for calculation of geometric and vibrational characteristics of free $TeX_{4}$ molecules (X = F , Cl ). The pseudorotation barriers were estimated and an NBO analysis was performed. It was shown that both, GED and theoretical, quantitative results are in agreement with the qualitative results of the VSEPR model.
ISSN	14779226
Issue Number	13
Journal	Dalton Trans.
Volume Number	39
e-ISSN	13645447
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2010-04-07
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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