Dichloro(cyclohexilidene-1-methylene)(phenyl)Te(IV). Looking for the theoretical treatment
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Data
2004-01-01
Autores
Vega-Teijido, M.
Zukerman-Schpector, J.
Ventura, O. N.
Camillo, R. L.
Caracelli, I
Guadagnin, R. C.
Braga, A. L.
Silveira, C. C.
Título da Revista
ISSN da Revista
Título de Volume
Editor
Oldenbourg Verlag
Resumo
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.
Descrição
Palavras-chave
tellurium(IV), ab initio geometry optimization, secondary bond, supramolecular arrangement, Ahlrichs basis set, crystal structure analysis, X-ray diffraction
Como citar
Zeitschrift Fur Kristallographie. Munich: Oldenbourg Verlag, v. 219, n. 10, p. 652-658, 2004.