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Spectroscopic, semiempirical and X-ray structural study of the 2:1 complex of a cyclic diamide of o-phthalic acid with water molecule

✍ Scribed by Piotr Przybylski; Adam Huczyński; Małgorzata Wichłacz; Małgorzata Ratajczak-Sitarz; Andrzej Katrusiak; Bogumil Brzezinski

Publisher: Elsevier Science
Year: 2007
Tongue: English
Weight: 609 KB
Volume: 840
Category: Article
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2006.11.024

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✦ Synopsis

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 diVraction, FT-IR, NMR and PM5 semiempirical methods. The crystal of this compound is orthorhombic, space group Pbcn, with a D 16.7033(11), b D 8.8823(5), c D 19.6182(12) and Z D 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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