Crystal structure,optical and magnetic properties of the bis(perchlorate) of 3,4-diaminopyridine |
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| Authors: | Bojidarka B Koleva Tsonko Kolev Tsanko Tsanev Stefan Kotov Heike Mayer-Figge Rüdiger W Seidel William S Sheldrick |
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| Institution: | 1.Lehrstuhl für Analytische Chemie,Ruhr-Universit?t Bochum,Bochum,Germany;2.Institut für Umweltforschung,Universit?t Dortmund,Dortmund,Germany;3.Institute of Organic Chemistry,Bulgarian Academy of Sciences,Sofia,Bulgaria;4.Faculty of Natural Sciences,Burgas University “Prof. Assen Zlatarov”,Burgas,Bulgaria |
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| Abstract: | 3,4-diaminopyridinium bis(perchlorate) has been synthesized and its crystal structure has been solved by single crystal X-ray diffraction. The optical and magnetic properties of the N1, N4 protonated 3,4-diaminopyridinium dication have been elucidated in solution and in the solid-state by means of linear-polarized solid state IR-spectroscopy (IR-LD), UV-spectroscopy, TGA, DSC, and positive and negative ESI MS. Quantum chemical calculations were used to obtain the electronic structure, vibrational data, and electronic spectra of the dication. The studied compound crystallizes in the noncentrosymmetric space group Cc and exhibits infinite molecular chains formed by 3,4-diaminopyridinium dications and ClO 4 ? anions along the c-axis by moderate intermolecular NH 3 + ···OClO 3 ? interactions with bond lengths of 3.031, 3.024, 2.825, and 2.875 Å. The NH group participates in intermolecular NH···OClO 3 ? contacts with bond lengths of 3.220 and 3.172 Å, respectively. The effect of N1, N4 diprotonation on the optical and magnetic properties of the 3,4-diaminopyridinium dication is discussed. |
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| Keywords: | 3 4-Diaminopyridine Bis(perchlorate) Crystal structure Solid-state linear polarized IR-spectroscopy UV-spectroscopy Quantum chemical calculations 1H- and 13C-NMR ESI MS TGA and DSC |
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