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(13)C longitudinal relaxation time measurements and DFT-GIAO NMR computations for two ammonium ions of a tetraazamacrocyclic scorpiand system
ABSTRACT: Spin–lattice relaxation times, T (1)s, for (13)C nuclei in two cations H(n) 1 (n+) (n = 1, 5) of N-(2-aminoethyl)-cyclam (1, scorpiand) were determined by means of (13)C{(1)H} NMR experiments in aqueous solution at pH 11.5 and 0.2. The theoretical study [modeling with OPLS-AA, B3LYP/6-31G(...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer Netherlands
2013
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3887262/ https://www.ncbi.nlm.nih.gov/pubmed/24431982 http://dx.doi.org/10.1007/s10847-013-0298-x |