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Proton transfer and hydrogen bonds in supramolecular, self-assembled structures of imidazolium silanethiolates. X-ray, spectroscopic and theoretical studies
Abstract
The reaction of 1-methylimidazole, 2-ethyl-4-methylimidazole and 2-ethylimidazole with tris(2,6- diisopropylphenoxy)silanethiol (TDST) leads to the formation of three new salts, which have been characterized by elemental analyses, thermogravimetric analyses, FTIR spectroscopy, and their structures were determined by single-crystal X-ray diffraction. Structural analyses indicate that in all three compounds a proton transfer has occurred from the ASH group of TDST onto the imidazole nitrogen atom, giving charge-assisted (+)N–HS(-) hydrogen bonds. The crystallographic characterization of the compounds reveals structural diversity. Compound 1 exhibit zero-dimensional (0-D) hydrogen bonded entities, while compounds 2 and 3 form one-dimensional (1-D) supramolecular networks. The transfer of the proton was confirmed by FTIR spectroscopy in the solid state. Computational studies on the compounds were carried out with the use of the density functional theory (DFT) method with the B3LYP functional at the TZV level.
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Authors (3)
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Justyna Wierzbicka mgr
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Details
- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
POLYHEDRON
no. 115,
pages 9 - 16,
ISSN: 0277-5387 - Language:
- English
- Publication year:
- 2016
- Bibliographic description:
- Kazimierczuk K., Dołęga A., Wierzbicka J.: Proton transfer and hydrogen bonds in supramolecular, self-assembled structures of imidazolium silanethiolates. X-ray, spectroscopic and theoretical studies// POLYHEDRON. -Vol. 115, (2016), s.9-16
- DOI:
- Digital Object Identifier (open in new tab) 10.1016/j.poly.2016.04.036
- Verified by:
- Gdańsk University of Technology
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