Abstract
Abstract Crystalline complex of pyridine betaine with phenylacetic acid (PBPHA) has been prepared and characterized by single-crystal X-ray analysis, FTIR spectroscopy, PM3 and DFT calculations. The crystals are monoclinic, space group P21/c, with a=15.902(2), b=6.2866(8), c=16.005(2) A , β=119.18(1)° and with one complex molecule in the asymmetric unit. The molecule of phenylacetic acid is linked to pyridine betaine by a strong, asymmetric hydrogen bond (O⋯O 2.521(2) A). A characteristic motif of the crystal packing is a tetrameric unit consisting of two inversion-related molecules of PBPHA. The tetrameric unit is stabilized by EDA interaction between the pyridine and phenyl rings and by C–H⋯O contacts. The FTIR spectrum shows a broad absorption in the 2800–800 cm−1 range with a maximum at about 1300 cm−1 due to the antisymmetric mode of hydrogen bond and a complex absorption in the carbonyl–carboxylate region. Both PM3 and DFT calculations predict a slightly longer hydrogen bond and different relative orientation of the aromatic rings than those in the crystal.
Published Version
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