Crystal structure and spectroscopic elucidation of 3-phenylpyridinium hydrogensquarate

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 75; no. 1; pp. 172 - 176
• Main Authors: Koleva, Bojidarka B., Kolev, Tsonko, Tsanev, Tsanko, Kotov, Stefan, Mayer-Figge, Heike, Spiteller, Michael, Sheldrick, William S.
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 2010
• Subjects: 3-Phenylpyridinium hydrogensquarate; Crystal structure; Crystallization; Drug Design; DSC; ESI MS; Humans; Models, Molecular; Molecular Sequence Data; Molecular Structure; Pyridinium Compounds - chemical synthesis; Pyridinium Compounds - chemistry; Quantum chemical calculations; Solid-state linear polarized IR-spectroscopy; Spectrophotometry, Infrared; Spectrum Analysis - methods; TGV; X-Ray Diffraction; UV; TGV; DSC; 3-Phenylpyridinium hydrogensquarate; ESI MS; Solid-state linear polarized IR-spectroscopy; Quantum chemical calculations; Crystal structure
• ISSN: 1386-1425; 1873-3557
• DOI: 10.1016/j.saa.2009.10.008

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
Å, respectively. Hydrogentartarates form dimers by strong O
COH⋯OCO interactions (2.499
Å).