Hydrogensquarates of 3-nicotinoyl and 3-isonicotinoyl coumarin—Crystal structures and spectroscopic elucidation

Two novel hydrogensquarates of 3-nicotinoyl (1) and 3-isonicotinoyl (2) coumarin have been synthesized and their structures and properties elucidated spectroscopically and structurally, using single crystal X-ray diffraction, linear-polarized solid-state IR-spectroscopy, UV-spectroscopy and negative...

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Veröffentlicht in:	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2009-07, Vol.73 (1), p.72-78
Hauptverfasser:	Koleva, B.B., Nikolova, R., Kolev, T., Mayer-Figge, H., Spiteller, M., Sheldrick, W.S.
Format:	Artikel
Sprache:	eng
Schlagworte:	Coumarin Coumarins - analysis Coumarins - chemistry Crystal structures Crystallography, X-Ray - methods ESI MS Hydrogen - analysis Hydrogen - chemistry Isonicotinic Acids - analysis Isonicotinic Acids - chemistry Models, Molecular Molecular Structure Quantum chemical calculations Solid-state linear polarized IR-spectroscopy Spectrophotometry - methods UV–vis
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Beschreibung
Zusammenfassung:	Two novel hydrogensquarates of 3-nicotinoyl (1) and 3-isonicotinoyl (2) coumarin have been synthesized and their structures and properties elucidated spectroscopically and structurally, using single crystal X-ray diffraction, linear-polarized solid-state IR-spectroscopy, UV-spectroscopy and negative ESI MS. Quantum chemical calculations were used to obtain the electronic structure, vibrational data and electronic spectra. The IR-spectroscopic elucidation is carried out by a comparison with the characteristics of corresponding neutral 3-nicotinoyl and 3-isonicotinoyl coumarins.
ISSN:	1386-1425
DOI:	10.1016/j.saa.2009.01.032