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

作者：Kruszynski Rafal^*

来源：Acta Crystallographica Section C-Crystal Structure Communications, 2011, 67(Pt 7): O230-O234.

DOI：10.1107/S0108270111021585

• Crystallography
• X-Ray
• Hydrogen Bonding
• Models
• Molecular
• Models
• Theoretical
• Molecular Structure
• Quinolinium Compounds

In the title compound, C10H7NO3 center dot H2O, the zwitterionic organic molecules and the water molecules are connected by N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen bonds to form ribbons, and pi-pi 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 pi-pi 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 pi-pi interactions between six-membered rings. The short intermolecular C-H center dot center dot center dot O contact between two zwitterionic molecules is nonbonding in character.

• 出版日期2011-7