Dichloro(cyclohexilidene-1-methylene)(phenyl)Te(IV). Looking for the theoretical treatment

Autor(es)

Vega-Teijido, Mauricio ^[1] ; Zukerman-Schpector, Julio ; Ventura, Oscar N. ; Camillo, Robinson L. ; Caracelli, Ignez ; Guadagnin, Rafael C. ; Braga, Antonio L. ; Silveira, Claudio C.

Afiliação do(s) autor(es)

^[1] Universidade Federal de São Carlos (UFSCAR). Centro de Ciências Exatas e de Tecnologia. Departamento de Química - Brasil

• Tipo de documento: Artigo Científico
• Fonte: Zeitschrift für Kristallographie; v. 219, n. 10, p. 652-658, Oct. 2004.
• Área do conhecimento: Ciências Exatas e da Terra - Química
• Assunto(s): Telúrio Difração por raios X Cristalografia

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. (AU)

• Processo FAPESP: 02/14194-7 - Compostos organoteluricos: estudos cristalograficos, analise conformacional e modelagem molecular das suas interacoes com cisteino proteases.
• Beneficiário: Mauricio Angel Vega Teijido
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado