title: Plasticity of Cl-Te-Cl Fragments. Synthesis, Single-Crystal X-ray, and NBO Study of (1-Thia-2-tellura-1-phenyl-4-chloro)cyclopentane 2,2,2-Trichloride.
abstract: Tellurium tetrachloride and allylphenyl sulfide react to form (1-thia-2-tellura-1-phenyl-4-chloro)cyclopentane 2,2,2-trichloride. The crystal and molecular structure were determined by single-crystal X-ray techniques. The crystals belong to the monoclinic system, space group P2(1)/c (No. 14) with a = 6.020(3) Å, b = 11.46(1) Å, c = 20.156(2) Å, beta = 97.53(2) degrees, V = 1379(1) Å(3), and Z = 4. The structure was refined to the final R value of 0.036. The coordination around Te(IV) is distorted psi octahedral with three Cl atoms in the equatorial positions. The axial Te(1)-C(1) bond opposite to the lone pair of electrons at the Te(IV) atom completes the coordination polyhedron. The intramolecular Te-S distance is 2.903(3) Å. Symmetric and asymmetric deformation modes were established to describe the plasticity of the Cl-Te-Cl fragments extracted from the Cambridge Structural Database. The hypervalency of Te(IV) manifests itself as plasticity in the equatorial plane of the coordination sphere. The NBO calculations show that all of the equatorial Te-Cl bonds are highly polarized and the electrons reside mainly on the Cl atoms.
authors.affiliation: Department of Chemistry, Laboratories of Inorganic Chemistry and Organic Chemistry, P.O. Box 55, FIN-00014 University of Helsinki, Finland, and Department of Organic Chemistry, CNT, NOVUM, S-14157 Huddinge, Sweden.
authors.forename: Markku R.
authors.initials: MR
authors.lastname: Sundberg
authors.forename: Tarja
authors.initials: T
authors.lastname: Laitalainen
authors.forename: Jan
authors.initials: J
authors.lastname: Bergman
authors.forename: Rolf
authors.initials: R
authors.lastname: Uggla
authors.forename: Jorma
authors.initials: J
authors.lastname: Matikainen
authors.forename: Seppo
authors.initials: S
authors.lastname: Kaltia