Dichloro(cyclohexilidene-1-methylene)(phenyl)Te(IV). Looking for the theoretical treatment
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| 024 | 7 | 0 | |a 10.1524/zkri.219.10.652.50816 |2 doi |
| 035 | |a (NATIONALLICENCE)gruyter-10.1524/zkri.219.10.652.50816 | ||
| 245 | 0 | 0 | |a Dichloro(cyclohexilidene-1-methylene)(phenyl)Te(IV). Looking for the theoretical treatment |h [Elektronische Daten] |c [Maurício Vega-Teijido, Julio Zukerman-Schpector, Oscar N. Ventura, Robinson L. Camillo, Ignez Caracelli, Rafael C. Guadagnin, Antonio L. Braga, Claudio C. Silveira] |
| 520 | 3 | |a 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. | |
| 540 | |a © 2004 Oldenbourg Wissenschaftsverlag GmbH | ||
| 690 | 7 | |a Crystallography |2 nationallicence | |
| 690 | 7 | |a Inorganic chemistry |2 nationallicence | |
| 690 | 7 | |a Organic chemistry |2 nationallicence | |
| 700 | 1 | |a Vega-Teijido |D Maurício |4 aut | |
| 700 | 1 | |a Zukerman-Schpector |D Julio |4 aut | |
| 700 | 1 | |a Ventura |D Oscar N. |4 aut | |
| 700 | 1 | |a Camillo |D Robinson L. |4 aut | |
| 700 | 1 | |a Caracelli |D Ignez |4 aut | |
| 700 | 1 | |a Guadagnin |D Rafael C. |4 aut | |
| 700 | 1 | |a Braga |D Antonio L. |4 aut | |
| 700 | 1 | |a Silveira |D Claudio C. |4 aut | |
| 773 | 0 | |t Zeitschrift für Kristallographie - Crystalline Materials |d De Gruyter Oldenbourg |g 219/10(2004-10-01), 652-658 |x 2194-4946 |q 219:10<652 |1 2004 |2 219 |o zkri | |
| 856 | 4 | 0 | |u https://doi.org/10.1524/zkri.219.10.652.50816 |q text/html |z Onlinezugriff via DOI |
| 908 | |D 1 |a research article |2 jats | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1524/zkri.219.10.652.50816 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Vega-Teijido |D Maurício |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zukerman-Schpector |D Julio |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ventura |D Oscar N. |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Camillo |D Robinson L. |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Caracelli |D Ignez |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Guadagnin |D Rafael C. |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Braga |D Antonio L. |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Silveira |D Claudio C. |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Zeitschrift für Kristallographie - Crystalline Materials |d De Gruyter Oldenbourg |g 219/10(2004-10-01), 652-658 |x 2194-4946 |q 219:10<652 |1 2004 |2 219 |o zkri | ||
| 900 | 7 | |b CC0 |u http://creativecommons.org/publicdomain/zero/1.0 |2 nationallicence | |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-gruyter | ||