Cocrystals of Kemp’s triacid. Part II. Molecular structure of the complex of Kemp’s triacid with 1,8-diazabicyclo[5.4.0]undec-7-ene
In: Journal of Molecular Structure, Jg. 889 (2008-10-01), S. 64-71
Online
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Zugriff:
The 2:2 hydrogen-bonded complex between Kemp’s triacid (KTA) and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) was synthesised and studied by X-ray diffraction and by FT-IR spectroscopy. Cocrystals of KTA–DBU (2:2) belong to the monoclinic system and crystallize in the space group which is P 2 1 / c with a = 9.286(2) A, b = 23.512(4) A, c = 11.300(2) A, β = 96.92(1) and Z = 4. The ring of the deprotonated KTA molecule exhibits a chair conformation with all three carboxylic groups in the axial positions and all three CH 3 groups in the equatorial positions. In the crystal of the complex cooperative systems involving inter- and intramolecular hydrogen bonds are formed. In the solid state two protonated DBU molecules and two deprotonated KTA molecules form a dimer in which three-dimensional hydrogen-bonded networks are found. Closer insights into the nature of these hydrogen bonds come from proton vibrations in the FT-IR spectra of the crystals studied.
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Cocrystals of Kemp’s triacid. Part II. Molecular structure of the complex of Kemp’s triacid with 1,8-diazabicyclo[5.4.0]undec-7-ene
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Autor/in / Beteiligte Person: | Huczyński, Adam ; Brzezinski, Bogumil ; Katrusiak, Andrzej ; Ratajczak-Sitarz, Małgorzata |
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Zeitschrift: | Journal of Molecular Structure, Jg. 889 (2008-10-01), S. 64-71 |
Veröffentlichung: | Elsevier BV, 2008 |
Medientyp: | unknown |
ISSN: | 0022-2860 (print) |
DOI: | 10.1016/j.molstruc.2008.01.021 |
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