Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5406507 | Journal of Magnetic Resonance | 2010 | 6 Pages |
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+â¯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.
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Authors
Rosa M. Claramunt, Marta Pérez-Torralba, Dolores Santa MarÃa, Dionisia Sanz, Bénédicte Elena, Ibon Alkorta, José Elguero,