title: 15N-15N spin-spin coupling constants through intermolecular hydrogen bonds in the solid state.
abstract: A 2hJNN intermolecular spin-spin coupling constant (SSCC) of 10.2±0.4 Hz has been measured for the powdered tetrachlorogallate salt of pyridinium solvated by pyridine (pyridine-H+⋯pyridine cation 3). Density Functional Theory (DFT) calculations at the B3LYP/6-311++G(d,p) level reproduced this value and two others reported in the literature for 2hJ intermolecular SSCCs, which were measured for complexes in solution.
authors: Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Senda del Rey 9, E-28040 Madrid, Spain. rclaramunt@ccia.uned.es
authors: Rosa M
authors: RM
authors: Claramunt
authors: Marta
authors: M
authors: Pérez-Torralba
authors: Dolores Santa
authors: DS
authors: María
authors: Dionisia
authors: D
authors: Sanz
authors: Bénédicte
authors: B
authors: Elena
authors: Ibon
authors: I
authors: Alkorta
authors: José
authors: J
authors: Elguero
mesh_terms: D003198:Computer Simulation; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D009590:Nitrogen Radioisotopes / Q000032:analysis* / Q000737:chemistry*; D011726:Pyridinium Compounds / Q000737:chemistry*
chemical_list: D009590:Nitrogen Radioisotopes; D011726:Pyridinium Compounds