title: Hydrogensquarates of 3-nicotinoyl and 3-isonicotinoyl coumarin--crystal structures and spectroscopic elucidation.
abstract: 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.
authors.affiliation: Lehrstuhl für Analytische Chemie, Ruhr-Universität Bochum, Universitätsstrasse 150, 44780 Bochum, Germany. BKoleva@chem.uni-sofia.bg
authors.forename: B B
authors.initials: BB
authors.lastname: Koleva
authors.forename: R
authors.initials: R
authors.lastname: Nikolova
authors.forename: T
authors.initials: T
authors.lastname: Kolev
authors.forename: H
authors.initials: H
authors.lastname: Mayer-Figge
authors.forename: M
authors.initials: M
authors.lastname: Spiteller
authors.forename: W S
authors.initials: WS
authors.lastname: Sheldrick
mesh_terms: D003374:Coumarins / Q000032:analysis* / Q000737:chemistry*; D018360:Crystallography, X-Ray / Q000379:methods*; D006859:Hydrogen / Q000032:analysis* / Q000737:chemistry*; D007539:Isonicotinic Acids / Q000032:analysis* / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D013053:Spectrophotometry / Q000379:methods*
chemical_list: C541155:3-isonicotinoyl coumarin; D003374:Coumarins; D007539:Isonicotinic Acids; D006859:Hydrogen; C030123:coumarin