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1 Polish Journal of Chemistry

1 2009

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Hydrogen Bonds and Electrostatic Interactions in N-(Ethoxycarbonylmethyl)-quinuclidinium Chloride Dihydrate

Dega-Szafran Z., Katrusiak A., Szafran M.

Polish Journal of Chemistry

2009

Vol. 83, nr 5

723-735

N-(Ethoxycarbonylmethyl)-quinuclidinium chloride crystallizes as dihydrate, QNBEźClź2H2O. The crystals are monoclinic, space group C2/c. Water molecules interact with the chloride an ions and form a cyclic oligomer, through the O–HźźźCl and O–HźźźO hydrogen bonds. The chloride an ions and water molecules addition ally interact electrostically with the positively charged nitrogen atom of the quinuclidinium moiety. The optimized structure of QNBEźClź2H2O by the B3LYP/6-31G(d,p) level of the ory reproduces well the molecular aggregation observed in the crystal. The FTIR spectrum of the solid compound is consistent with the X-ray structure.