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Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane
Calculations of NMR parameters (the absolute shielding constants and the spin-spin coupling constants) for 5(12), 5(12)6(2) and 5(12)6(4) cages enclathrating CH(4), C(2)H(6) and C(3)H(8) molecules are presented. The DFT/B3LYP/HuzIII-su3 level of theory was employed. The (13)C shielding constants of...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer Berlin Heidelberg
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4236610/ https://www.ncbi.nlm.nih.gov/pubmed/25408508 http://dx.doi.org/10.1007/s00894-014-2511-2 |