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Imidazolium silanethiolates relevant to the active site of cysteineproteases. A cooperative effect in a chain of NH(+)...S(-) hydrogenbonds
Abstract
Three imidazolium silanethiolates relevant to the active site of cysteine proteases have been synthesized and investigated by X-ray diffraction, IR spectroscopy and computational methods. As indicated by crystallographic and FT-IR data in the solid state, the transfer of proton from thiol to imidazole takes place and a thiolato-imidazolium ion pair is formed. The FT-IR spectra of crystalline imidazolium silanethiolates exhibit intense continua characteristic for systems containing highly polarizable protons. DFT and ab initio HF calculations confirm the transfer of proton and prove the cooperativity of hydrogen bonds in the studied systems.
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- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
NEW JOURNAL OF CHEMISTRY
no. 36,
edition 8,
pages 1574 - 1582,
ISSN: 1144-0546 - Language:
- English
- Publication year:
- 2012
- Bibliographic description:
- Kazimierczuk K., Piwowarska N., Herman A., Dołęga A.: Imidazolium silanethiolates relevant to the active site of cysteineproteases. A cooperative effect in a chain of NH(+)...S(-) hydrogenbonds// NEW JOURNAL OF CHEMISTRY. -Vol. 36, iss. 8 (2012), s.1574-1582
- Verified by:
- Gdańsk University of Technology
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