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A structural and theoretical study of the intermolecular interactions in 8‐hydroxyquinolinium‐7‐carboxylate monohydrate

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In the title compound, C10H7NO3·H2O, the zwitterionic organic molecules and the water molecules are connected by N—H...O and O—H...O hydrogen bonds to form ribbons, and π–π stacking interactions expand these ribbons into a three‐dimensional net. The energies of these hydrogen bonds adopt values typical for mildly weak interactions (3.33–7.75 kcal mol−1; 1 kcal mol−1 = 4.184 kJ mol−1). The total π–π stacking interactions between aromatic molecules can be classified as mildly strong (energies of 15.3 and 33.9 kcal mol−1), and they are made up of multiple constituent π–π interactions between six‐membered rings. The short intermolecular C—H...O contact between two zwitterionic molecules is nonbonding in character.
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Document Type: Research Article

Affiliations: Institute of General and Ecological Chemistry, Technical University of Łódź, ul. Żeromskiego 116, 90-924 Łódź, Poland

Publication date: July 15, 2011

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