15N-15N spin-spin coupling constants through intermolecular hydrogen bonds in the solid state.
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.
Claramunt
Rosa M
RM
Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Senda del Rey 9, E-28040 Madrid, Spain. rclaramunt@ccia.uned.es
Pérez-Torralba
Marta
M
María
Dolores Santa
DS
Sanz
Dionisia
D
Elena
Bénédicte
B
Alkorta
Ibon
I
Elguero
José
J
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*
D009590:Nitrogen Radioisotopes; D011726:Pyridinium Compounds