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Koleva BB, Kolev T, Seidel RW, et al. On the origin of the color in the solid state. Crystal structure and optical and magnetic properties of 4-cyanopyridinium hydrogensquarate monohydrate. J Phys Chem A. 2008;112(13):2899-905doi: 10.1021/jp710765v.
Koleva, B. B., Kolev, T., Seidel, R. W., Mayer-Figge, H., Spiteller, M., & Sheldrick, W. S. (2008). On the origin of the color in the solid state. Crystal structure and optical and magnetic properties of 4-cyanopyridinium hydrogensquarate monohydrate. The journal of physical chemistry. A, 112(13), 2899-905. https://doi.org/10.1021/jp710765v
Koleva, Bojidarka B, et al. "On the origin of the color in the solid state. Crystal structure and optical and magnetic properties of 4-cyanopyridinium hydrogensquarate monohydrate." The journal of physical chemistry. A vol. 112,13 (2008): 2899-905. doi: https://doi.org/10.1021/jp710765v
Koleva BB, Kolev T, Seidel RW, Mayer-Figge H, Spiteller M, Sheldrick WS. On the origin of the color in the solid state. Crystal structure and optical and magnetic properties of 4-cyanopyridinium hydrogensquarate monohydrate. J Phys Chem A. 2008 Apr 03;112(13):2899-905. doi: 10.1021/jp710765v. Epub 2008 Feb 19. PMID: 18281965.
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J Phys Chem A. 2008 Apr 03;112(13):2899-905. doi: 10.1021/jp710765v. Epub 2008 Feb 19.

On the origin of the color in the solid state. Crystal structure and optical and magnetic properties of 4-cyanopyridinium hydrogensquarate monohydrate.

The journal of physical chemistry. A

Bojidarka B Koleva, Tsonko Kolev, Rüdiger W Seidel, Heike Mayer-Figge, Michael Spiteller, William S Sheldrick

Affiliations

  1. Lehrstuhl für Analytische Chemie, Ruhr-Universität Bochum, Universitätsstrasse 150, 44780 Bochum, Germany.

PMID: 18281965 DOI: 10.1021/jp710765v

Abstract

The novel hydrogensquarate salt of 4-cyanopyridine was synthesized, and its structure and properties were elucidated in detail spectroscopically, thermally, and structurally, using single-crystal X-ray diffraction, linear-polarized solid-state IR spectroscopy, UV spectroscopy, TGA, DSC, DTA, and positive and negative ESI MS as well as 1H and 13C NMR methods. Quantum chemical methods were used to calculate the electronic structure, vibrational data, and electronic spectra. 4-Cyanopyridinium hydrogensquarate monohydrate crystallizes in the space group P and exhibits a layered structure with molecules linked by intermolecular NH...O(HSq-) (2.651 A) and HOH...O(HSq-) (2.792 and 2.563 A) hydrogen bonds with participation of cations, anions, and the solvent molecule. The formation of stable layers of the type (2HSq-.2H2O)n and the observation of a red color in the solid state is discussed. The optical and magnetic properties were elucidated in comparison to the data for neutral 4-cyanopyridine as well as its four known salts.

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