A 3D supramolecular dimeric assembly based on thiacalix[4]arene by halogen bonding and carbonyl bonding and its dynamic NMR study of conformational preferences

The dimeric assembly of 5,11,17,23-tetrabromo-25,26,27,28-tetrahydroxy thiacalix[4]arene (2) was constructed with several interesting noncovalent interactions such as halogen bonding, sulfur···sulfur (S···S), C=O···π, and hydrogen bonding which were also supported by DFT calculations. In addition, w...

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Bibliographic Details
Published in:Phosphorus, sulfur, and silicon and the related elements sulfur, and silicon and the related elements, 2017-03, Vol.192 (3), p.276-282
Main Authors: Kunda, Uma Maheswara Rao, Yamada, Manabu, Hamada, Fumio
Format: Article
Language:English
Subjects:
C=O·Br interaction
C=O···π interaction
Chemical bonds
Crystal engineering
Sulfur
VT-NMR
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Summary:The dimeric assembly of 5,11,17,23-tetrabromo-25,26,27,28-tetrahydroxy thiacalix[4]arene (2) was constructed with several interesting noncovalent interactions such as halogen bonding, sulfur···sulfur (S···S), C=O···π, and hydrogen bonding which were also supported by DFT calculations. In addition, we studied the conformational preferences of 2 using variable temperature NMR experiments. The results revealed that the compound exists in various conformations in a solution state and in a partial cone conformation in a solid state.
ISSN:1042-6507
1563-5325
DOI:10.1080/10426507.2016.1236106