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 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.
Koleva
B B
BB
Lehrstuhl für Analytische Chemie, Ruhr-Universität Bochum, Universitätsstrasse 150, 44780 Bochum, Germany. BKoleva@chem.uni-sofia.bg
Nikolova
R
R
Kolev
T
T
Mayer-Figge
H
H
Spiteller
M
M
Sheldrick
W S
WS
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*
C541155:3-isonicotinoyl coumarin; D003374:Coumarins; D007539:Isonicotinic Acids; D006859:Hydrogen; C030123:coumarin