M. Szafran, A. Katrusiak, Z. Dega‐Szafran
Jan 30, 2013
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Influential Citations
5
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Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure of 1,2-di(3-hydroxypyridinium)-ethylene dibromide (1) has been characterized by single-crystal X-ray diffraction, DFT calculations, FTIR and NMR spectra. The crystals are monoclinic, space group C 2/ c . The bromide anions are engaged in the H⋯Br − hydrogen bonds of 2.31(4) A, while the O⋯Br − distances are 3.094(2) A. The dication and hydrogen-bonded bromide anions are located on the inversion center. From two optimized structures at the B3LYP/6-311++G(d,p) level of theory, one is extended (1a) similarly as in the crystals with the H⋯Br − hydrogen bonds of 1.922 A, while the other (2) is asymmetric and bent, as a result of N+⋯Br − electrostatic attractions with distances between 4.067 and 4.375 A and CH⋯Br − contacts. The FTIR spectrum of 1 is consistent with the X-ray results. Interpretation of the 1 H and 13 C NMR spectra in D 2 O has been based on 2D experiments. The calculated GIAO/B3LYP/6-311++G(d,p) magnetic isotropic shielding constants have been used to predicted 13 C chemical shifts for the optimized structures of 1a and 2 .