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

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dc.contributor.authorVega-Teijido, M.
dc.contributor.authorZukerman-Schpector, J.
dc.contributor.authorVentura, O. N.
dc.contributor.authorCamillo, R. L.
dc.contributor.authorCaracelli, I
dc.contributor.authorGuadagnin, R. C.
dc.contributor.authorBraga, A. L.
dc.contributor.authorSilveira, C. C.
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniv Republica
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Federal de Sergipe (UFS)
dc.date.accessioned2014-05-20T15:20:04Z
dc.date.available2014-05-20T15:20:04Z
dc.date.issued2004-01-01
dc.description.abstractC(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.en
dc.description.affiliationUniv Fed Sao Carlos, Dept Quim, Lab Cristalog Estereodinam & Modelagem Mol, BR-13565905 Sao Carlos, SP, Brazil
dc.description.affiliationUniv Republica, Fac Quim, CCPG, DEQUIFIM, Montevideo 11800, Uruguay
dc.description.affiliationUNESP, Fac Ciências, Dept Fis, BioMat, Bauru, Brazil
dc.description.affiliationUniversidade Federal de Santa Maria (UFSM), Dept Quim, BR-97119900 Santa Maria, RS, Brazil
dc.description.affiliationUnespUNESP, Fac Ciências, Dept Fis, BioMat, Bauru, Brazil
dc.format.extent652-658
dc.identifierhttp://dx.doi.org/10.1524/zkri.219.10.652.50816
dc.identifier.citationZeitschrift Fur Kristallographie. Munich: Oldenbourg Verlag, v. 219, n. 10, p. 652-658, 2004.
dc.identifier.doi10.1524/zkri.219.10.652.50816
dc.identifier.issn0044-2968
dc.identifier.urihttp://hdl.handle.net/11449/31423
dc.identifier.wosWOS:000225109500008
dc.language.isoeng
dc.publisherOldenbourg Verlag
dc.relation.ispartofZeitschrift Fur Kristallographie
dc.relation.ispartofsjr2,139
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjecttellurium(IV)pt
dc.subjectab initio geometry optimizationpt
dc.subjectsecondary bondpt
dc.subjectsupramolecular arrangementpt
dc.subjectAhlrichs basis setpt
dc.subjectcrystal structure analysispt
dc.subjectX-ray diffractionpt
dc.titleDichloro(cyclohexilidene-1-methylene)(phenyl)Te(IV). Looking for the theoretical treatmenten
dc.typeArtigo
dcterms.licensehttp://www.degruyter.com/dg/page/576/repository-policy
dcterms.rightsHolderOldenbourg Verlag
unesp.campusUniversidade Estadual Paulista (Unesp), Faculdade de Ciências, Baurupt
unesp.departmentFísica - FCpt

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