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Proton transfer and hydrogen bonds in supramolecular, self-assembled structures of imidazolium silanethiolates. X-ray, spectroscopic and theoretical studies
Abstrakt
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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Informacje szczegółowe
- Kategoria:
- Publikacja w czasopiśmie
- Typ:
- artykuł w czasopiśmie wyróżnionym w JCR
- Opublikowano w:
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POLYHEDRON
nr 115,
strony 9 - 16,
ISSN: 0277-5387 - Język:
- angielski
- Rok wydania:
- 2016
- Opis bibliograficzny:
- 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:
- Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1016/j.poly.2016.04.036
- Weryfikacja:
- Politechnika Gdańska
wyświetlono 128 razy