Structural characterization and some coordinational aspects of tetrathiacalix[4]arenes functionalized by hydrazide groups

The structural peculiarities of tetrathiacalix[4]arenes with acetylhydrazide substitutes in cone and 1,3 -alternate conformations have been determined by means of X-ray analysis, IR and NMR spectroscopy. The structural and molecular modeling data were used in the interpretation of binding properties...

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Bibliographic Details
Published in:Journal of molecular structure 2010-04, Vol.967 (1), p.72-79
Main Authors: Podyachev, Sergey N., Gubaidullin, Aidar T., Syakaev, Victor V., Sudakova, Svetlana N., Masliy, Aleksey N., Saifina, Alina F., Burmakina, Nadezda Е., Kuznetsov, Andrey M., Shagidullin, Roald R., Avvakumova, Ludmila V., Konovalov, Alexander I.
Format: Article
Language:English
Subjects:
Calixarene
Complexation
Conformation
Crystal structure
DFT studies
Hydrazide
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Summary:The structural peculiarities of tetrathiacalix[4]arenes with acetylhydrazide substitutes in cone and 1,3 -alternate conformations have been determined by means of X-ray analysis, IR and NMR spectroscopy. The structural and molecular modeling data were used in the interpretation of binding properties of calix[4]arene tetrahydrazides. The quantum-chemical calculations at the DFT level using the PBE exchange–correlation functional were performed for the complexation of 1,3 -alternate conformer of tetrathiacalix[4]arene with Ag + ion. It was shown that the removal of tert-butyl groups from tert-butyltetrathiacalix[4]arene platform facilitates a bis-ligand coordination of the metal ion and leads to a remarkable increase of Ag + extraction efficiency.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2009.12.042