T. Laitalainen et al., STEREOSELECTIVE SYNTHESIS, MOLECULAR-STRUCTURE AND NBO ANALYSES OF CIS-3,5-DI(CHLOROMETHYL)-1,4-OXATELLURANE(IV) 4,4-DICHLORIDE, Polyhedron, 16(14), 1997, pp. 2441-2445
Tellurium tetrachloride and diallyl ether give stereoselectively cis-3
,5-di(chloromethyl)-1,4-oxa-tellurane(IV) 4,4-dichloride. The structur
e was determined by single crystal X-ray diffraction. The coordination
around the Te-IV ion is a distorted psi trigonal bipyramid with two c
hlorine atoms in the axial positions. Two of the equatorial sites are
occupied by carbon atoms, with the lone electron pair located at the t
hird position. The six-membered heterocycle displays a chair conformat
ion. The crystal structure consists of ribbons with Te ... Cl contacts
. The NBO (Natural Bond Order) analyses carried out by both HF/STO-3G
and HF/LANL1DZ level of theory gave different results. No intermolecu
lar interaction (> 1 kcal mol(-1)) was found by HF/STO-3G, whereas th
e main interaction can be seen between a lone pair of Cl(2) and the an
tibonding orbital between Tell) and C(1) by RHF/LANL1DZ (1.1 kcal mol(
-1)). (C) 1997 Elsevier Science Ltd.