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

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 73; no. 1; pp. 72 - 78
• Main Authors: Koleva, B.B., Nikolova, R., Kolev, T., Mayer-Figge, H., Spiteller, M., Sheldrick, W.S.
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 01-07-2009
• Subjects: 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; UV–vis; Crystal structures; ESI MS; Solid-state linear polarized IR-spectroscopy; Quantum chemical calculations; Coumarin
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2009.01.032

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.