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Chalcogen‐Bonding Interactions in Telluroether Heterocycles [Te(CH 2 ) m ] n ( n= 1–4; m= 3–7)
Author(s) -
Rodewald Marko,
Rautiainen J. Mikko,
Niksch Tobias,
Görls Helmar,
Oilunkaniemi Raija,
Weigand Wolfgang,
Laitinen Risto S.
Publication year - 2020
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.202002510
Subject(s) - chalcogen , crystallography , chemistry , materials science
The Te ⋅⋅⋅ Te secondary bonding interactions (SBIs) in solid cyclic telluroethers were explored by preparing and structurally characterizing a series of [Te(CH 2 ) m ] n ( n= 1–4; m= 3–7) species. The SBIs in 1,7‐Te 2 (CH 2 ) 10 , 1,8‐Te 2 (CH 2 ) 12 , 1,5,9‐Te 3 (CH 2 ) 9 , 1,8,15‐Te 3 (CH 2 ) 18 , 1,7,13,19‐Te 4 (CH 2 ) 20 , 1,8,15,22‐Te 4 (CH 2 ) 24 and 1,9,17,25‐Te 4 (CH 2 ) 28 lead to 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 molecular packing in 1,7,13,19‐Te 4 (CH 2 ) 20 , 1,8,15,22‐Te 4 (CH 2 ) 24 and 1,9,17,25‐Te 4 (CH 2 ) 28 forms 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.