Crystal structure and spectroscopic elucidation of 3-phenylpyridinium hydrogensquarate

摘要

The novel 3-phenylpyridinium hydrogensquarate(l)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 center dot center dot center dot O=C-(sq) bonds with bond lengths of 2.625 and 2.626 angstrom, respectively. Hydrogentartarates form dimers by strong O=COH center dot center dot center dot OCO interactions (2.499 angstrom). (C) 2009 Elsevier B.V. All rights reserved.