Spectroscopic, semiempirical and X-ray structural study of the 2:1 complex of a cyclic diamide of o-phthalic acid with water molecule |
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| Authors: | Piotr Przybylski, Adam Huczy&#x ski, Ma&#x gorzata Wich&#x acz, Ma&#x gorzata Ratajczak-Sitarz, Andrzej Katrusiak,Bogumil Brzezinski |
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| Affiliation: | aFaculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland |
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| Abstract: | Cyclic diamide of o-phthalic acid with 3,6-dioxa-octyl-1,8-diamine (CPhDA) was synthesised by a new method and its hydrate structure has been studied by X-ray diffraction, FT-IR, NMR and PM5 semiempirical methods. The crystal of this compound is orthorhombic, space group Pbcn, with a = 16.7033(11), b = 8.8823(5), c = 19.6182(12) and Z = 8. The IR spectrum of the crystal is consistent with the results obtained by the X-ray study and provides spectroscopic evidence for the formation of the H-bonded complex with water molecules. The calculated structure of the complex and the structural parameters are comparable with those determined by the X-ray method. |
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| Keywords: | Cyclic diamide o-Phthalic acid Complex with water Hydrogen bonds X-ray structure FT-IR 1H NMR 13C NMR HMBC PM5 |
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