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Synthesis, spectroscopy and computational studies of some biologically important hydroxyhaloquinolines and their novel derivatives
Abstract
A series crystalline compounds of methyl and phosphinyl derivatives of 2-methylquinolin-8-ol (1a) and related 5,7-dichloro-2-methylquinolin-8-ol (1b) were quantitatively prepared and characterized by microanalysis, IR, UV-vis and multinuclear NMR spectroscopy. Five of them have been characterized by single crystal X-ray diffraction method. The known compounds, 8-methoxy-2-methylquinoline (2a) and 8-methoxyquinoline (2d), were synthesised by a new route. NMR solution spectra at ambient temperature,showed readily diagnostic H-1 and C-13 signals from methyl groups. The geometries of the studied compounds were optimized in singlet states using the density functional theory (DFT) method with B3LYP functional. In general, the predicted bond lengths and angles are in a good agreement with the values based on the X-ray crystal structure data. Electronic spectra were calculated by TDDFT method.Publikacja opisuję syntezę pochodnych 2-metylo-chinoliny, badanie otrzymanych produktów przy pomocy mikroanalizy, IR, UV-VIS, NMR oraz przy użyciu rentgenowskich badań strukturalnych. Dla otrzymanych związków zostały również wykonane obliczenia kwantowo-mechaniczne DFT.
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Details
- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
JOURNAL OF MOLECULAR STRUCTURE
no. 969,
pages 130 - 138,
ISSN: 0022-2860 - Language:
- English
- Publication year:
- 2010
- Bibliographic description:
- Małecki G., Nycz J., Ryrych E., Ponikiewski Ł., Nowak M., Kusz J., Pikies J.: Synthesis, spectroscopy and computational studies of some biologically important hydroxyhaloquinolines and their novel derivatives// JOURNAL OF MOLECULAR STRUCTURE. -Vol. 969, nr. iss. 1-3 (2010), s.130-138
- DOI:
- Digital Object Identifier (open in new tab) 10.1016/j.molstruc.2010.01.054
- Verified by:
- Gdańsk University of Technology
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