| Full text | |
| Author(s): |
Vega-Teijido, Mauricio
[1]
;
Zukerman-Schpector, Julio
;
Ventura, Oscar N.
;
Camillo, Robinson L.
;
Caracelli, Ignez
;
Guadagnin, Rafael C.
;
Braga, Antonio L.
;
Silveira, Claudio C.
Total Authors: 8
|
| Affiliation: | [1] Universidade Federal de São Carlos (UFSCAR). Centro de Ciências Exatas e de Tecnologia. Departamento de Química - Brasil
Total Affiliations: 8
|
| Document type: | Journal article |
| Source: | Zeitschrift für Kristallographie; v. 219, n. 10, p. 652-658, Oct. 2004. |
| Field of knowledge: | Physical Sciences and Mathematics - Chemistry |
| Abstract | |
C(13)H(16)Cl(2)Te,M(r)=370.76,P2(1)/a, a = 8.1833(8), b = 8.4163(8), c = 20.787(2) A, beta = 99.52(1)degrees, Z = 4, R(1) = 0,0275. The primary coordination around the Te(IV) atom is consistent with a pseudo-trigonal bipyramidal bond configuration with two Cl atoms occupying axial positions while the C atoms and the lone pair of electrons occupy the equatorial positions. The Te(IV) atom is involved in an intermolecular secondary interaction resulting in the self assembly of zigzag-chains supramolecular array. In order to determine the theoretical basis set for the Te atom which leads to the best agreement with the experimental data, a large series of geometry optimizations were performed on dichloro dimethyl Te(IV), as a model compound, and the results compared with the mean distances and angles obtained from 45 X-ray structures. The Ahlrichs basis set plus the Hay & Wadt ECP was selected and used for a series of calculations performed on the title compound. (AU) | |