Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1411126 | Journal of Molecular Structure | 2010 | 8 Pages |
Abstract
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.
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Authors
Sergey N. Podyachev, Aidar T. Gubaidullin, Victor V. Syakaev, Svetlana N. Sudakova, Aleksey N. Masliy, Alina F. Saifina, Nadezda Ð. Burmakina, Andrey M. Kuznetsov, Roald R. Shagidullin, Ludmila V. Avvakumova, Alexander I. Konovalov,