Dichloro(cyclohexilidene-1-methylene)(phenyl)Te(IV). Looking for the theoretical treatment
-
Maurício Vega-Teijido
Abstract
C13H16Cl2Te, Mr = 370.76, P21/a, a = 8.1833(8), b = 8.4163(8), c = 20.787(2) Å, β = 99.52(1)°, Z = 4, R1 = 0,0275. The primary coordination around the TeIV 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 TeIV 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.
© 2004 Oldenbourg Wissenschaftsverlag GmbH
Articles in the same Issue
- Structural changes upon the temperature dependent C2/c → P21/c phase transition in LiMe3+Si2O6 clinopyroxenes, Me = Cr, Ga, Fe, V, Sc and In
- X-ray diffraction study of decagonal Al—Co—Ni as a function of composition
- The correlation between metal oxidation state and bond valence parameters for M—O bonds (M = V, Fe and Cu). A simple method to search for the metal oxidation-state independent parameter pairs
- The crystal structures of Hg7Se3O13H2 and Hg8Se4O17H2 — two mixed-valent mercury oxoselenium compounds with a multifarious crystal chemistry
- Calculated growth form of melilites
- Similarities between the clathrasils DOH, DDR, MEP and MTN
- Thermal expansion, elastic and thermoelastic properties including crystal structure analyses of K-, Rb- and Cs-nitrilotriacetates
- Dichloro(cyclohexilidene-1-methylene)(phenyl)Te(IV). Looking for the theoretical treatment
- Synthesis, crystal structure and molecular conformation of (±)-1-oxoferruginol and (±)-shonanol
- Triphenylphosphine adducts of silver di-iso-propyl dithiophosphate
- In-situ pressure crystallization and X-ray diffraction study of 1,1,2,2-tetrachloroethane at 0.5 GPa
- Books Received
Articles in the same Issue
- Structural changes upon the temperature dependent C2/c → P21/c phase transition in LiMe3+Si2O6 clinopyroxenes, Me = Cr, Ga, Fe, V, Sc and In
- X-ray diffraction study of decagonal Al—Co—Ni as a function of composition
- The correlation between metal oxidation state and bond valence parameters for M—O bonds (M = V, Fe and Cu). A simple method to search for the metal oxidation-state independent parameter pairs
- The crystal structures of Hg7Se3O13H2 and Hg8Se4O17H2 — two mixed-valent mercury oxoselenium compounds with a multifarious crystal chemistry
- Calculated growth form of melilites
- Similarities between the clathrasils DOH, DDR, MEP and MTN
- Thermal expansion, elastic and thermoelastic properties including crystal structure analyses of K-, Rb- and Cs-nitrilotriacetates
- Dichloro(cyclohexilidene-1-methylene)(phenyl)Te(IV). Looking for the theoretical treatment
- Synthesis, crystal structure and molecular conformation of (±)-1-oxoferruginol and (±)-shonanol
- Triphenylphosphine adducts of silver di-iso-propyl dithiophosphate
- In-situ pressure crystallization and X-ray diffraction study of 1,1,2,2-tetrachloroethane at 0.5 GPa
- Books Received
