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DFT-GIAO calculations of 19F NMR chemical shifts for perfluoro compounds
| Content Provider | Semantic Scholar |
|---|---|
| Author | Fukaya, Haruhiko Ono, Taizo |
| Copyright Year | 2004 |
| Abstract | The (19)F NMR shieldings for 53 kinds of perfluoro compounds were calculated by the B3LYP-GIAO method using the 6-31G(d), 6-31+G(d), 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p), 6-311++G(d,p), 6-311G(2d,2p), 6-311++G(2d,2p), 6-311++G(2df,2p), 6-311++G(3d,2p), and 6-311++G(3df,2p) basis sets. The diffuse functions markedly reduce the difference between the calculated and experimental chemical shifts. The calculations using the 6-31++G(d,p) basis set give the chemical shifts within 10 ppm deviations from experimental values except for the fluorine nuclei attached to an oxygen atom, a four- and a six-coordinated sulfur atom, and FC(CF(3))(2) attached to a sulfur atom. |
| Starting Page | 51 |
| Ending Page | 60 |
| Page Count | 10 |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://www.wikidata.org/entity/Q51794158 |
| Alternate Webpage(s) | https://www.researchgate.net/profile/Haruhiko_Fukaya/publication/8993478_DFT-GIAO_calculations_of_F-19_NMR_chemical_shifts_for_perfluoro_compounds/links/00b495199b0246de73000000.pdf |
| PubMed reference number | 14634993v1 |
| Alternate Webpage(s) | https://doi.org/10.1002/jcc.10339 |
| DOI | 10.1002/jcc.10339 |
| Journal | Journal of Computational Chemistry |
| Volume Number | 25 |
| Issue Number | 1 |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Basis set (chemistry) Fluorine Hybrid functional Oxygen part per million (ppm) |
| Content Type | Text |
| Resource Type | Article |
