The structure of fosfomycin salts in solution and in the solid state by nuclear magnetic resonance spectroscopy and DFT calculations |
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| Authors: | Marta Pérez Torralba Dionisia Sanz Rosa M Claramunt Ibon Alkorta Christophe Dardonville José Elguero |
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| Institution: | 1. Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Paseo Senda del Rey 9, 28040, Madrid, Spain;2. Instituto de Química Médica, Centro de Química Orgánica Manuel Lora-Tamayo, CSIC, Juan de la Cierva 3, 28006, Madrid, Spain |
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| Abstract: | Two samples of fosfomycin salts, the calcium and the disodium ones, were used to record their NMR spectra both in solution and in the solid state. The existence of fosfomycin in a neutral and two ionized structures (mono and dianion) was considered to interpret the spectra that were solved using the GIAO calculated chemical shifts of the minimum energy conformations. Although the starting materials were dianions, the spectra in solution show the presence of monoanions. |
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| Keywords: | Fosfomycin Phosphomycin NMR SSNMR DFT GIAO |
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