Crystal structure and spectroscopic elucidation of 3-phenylpyridinium hydrogensquarate.
The novel 3-phenylpyridinium hydrogensquarate (1) has been synthesized and its structure and properties are elucidated spectroscopically, thermally and structurally, using single crystal X-ray diffraction, linear-polarized solid-state IR-spectroscopy, UV-spectroscopy, TGA, DSC, DTA and ESI MS. Quantum chemical calculations were used to obtain the electronic structure, vibrational data and electronic spectrum. 3-Phenylpyridinium hydrogensquarate, crystallizes in the space group P-1 and the ions in the unit cell are joined into layers by intermolecular NH...O=C((Sq)) bonds with bond lengths of 2.625 and 2.626 A, respectively. Hydrogentartarates form dimers by strong O=COH...OCO interactions (2.499 A).
Koleva
Bojidarka B
BB
Lehrstuhl für Analytische Chemie, Ruhr-Universität Bochum, Bochum, Germany. B.Koleva@infu.tu-dortmund.de
Kolev
Tsonko
T
Tsanev
Tsanko
T
Kotov
Stefan
S
Mayer-Figge
Heike
H
Spiteller
Michael
M
Sheldrick
William S
WS
D003460:Crystallization; D015195:Drug Design; D006801:Humans; D008958:Models, Molecular; D008969:Molecular Sequence Data; D015394:Molecular Structure; D011726:Pyridinium Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013057:Spectrum Analysis / Q000379:methods*; D014961:X-Ray Diffraction
D011726:Pyridinium Compounds