Chalcogen bonding interactions in telluroether heterocycles [Te(CH2)m]n (n = 1-4; m = 3-7).

Chalcogen bonding interactions in telluroether heterocycles [Te(CH2)m]n (n = 1-4; m = 3-7).
Chemistry. 2020 Jun 30;:
Authors: Rodewald M, Rautiainen JM, Niksch T, Görls H, Oilunkaniemi R, Weigand W, Laitinen RS
Abstract
The Te…Te secondary bonding interactions (SBI) in solid heterocyclic telluroethers were explored by preparing and structurally characterizing a series of [Te(CH2)m]n (n = 1-4; m = 3-7) species.  The SBIs in 1,7-Te2(CH2)10, 1,8-Te2(CH2)12, 1,5,9-Te3(CH2)9, 1,8,15-Te3(CH2)18, 1,7,13,19-Te4(CH2)20, 1,8,15,22-Te4(CH2)24, and 1,9,17,25-Te4(CH2)28 led to the tubular packing of the molecules, as has been observed previously for related thio- and selenoether rings. The nature of the intermolecular interactions was explored by solid-state PBE0-D3/pob-TZVP calculations involving periodic boundary conditions. The packing of molecules in 1,7,13,19-Te4(CH2)20, 1,8,15,22-Te4(CH2)24, and 1,9,17,25-Te4(CH2)28 form infinite shafts. The electron densities at bond critical points indicate a narrow range of Te…Te bond orders of 0.12-0.14. The formation of the shafts can be rationalized by frontier orbital overlap and charge-transfer.
PMID: 32608024 [PubMed - as supplied by publisher]

Source: Nuklearmedizin - June 29, 2020 Category: Radiology Authors: Rodewald M, Rautiainen JM, Niksch T, Görls H, Oilunkaniemi R, Weigand W, Laitinen RS Tags: Chemistry Source Type: research