title: A structural and theoretical study of the intermolecular interactions in 8-hydroxyquinolinium-7-carboxylate monohydrate.
abstract: In the title compound, C(10)H(7)NO(3)·H(2)O, 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.
authors: Institute of General and Ecological Chemistry, Technical University of Łódź, ul. Żeromskiego 116, 90-924 Łódź, Poland. rafal.kruszynski@p.lodz.pl
authors: Rafal
authors: R
authors: Kruszynski
mesh_terms: D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D011806:Quinolinium Compounds / Q000737:chemistry*
chemical_list: C561858:8-hydroxyquinolinium-7-carboxylate monohydrate; D011806:Quinolinium Compounds