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Nmr Parameters of Carbon Dioxide Clathrate Hydrate
| Content Provider | Semantic Scholar |
|---|---|
| Author | Siuda, Paweł Sadlej, Joanna |
| Copyright Year | 2011 |
| Abstract | Nuclear shielding and spin-spin coupling constants were calculated for carbon dioxide molecule encaged by 5 and 56 cages of sI type clathrate hydrate. Structures were constructed using neutronographic data and calculations conducted at DFT/B3LYP level of theory with aug-ccpVDZ basis set used for geometry optimization and HuzIII-su3 basis set for NMR parameters determination. Detailed analysis of the influence of geometry of the system on NMR parameters of carbon dioxide and water molecules is provided. Topology of hydrogen bonds network is also discussed. Interesting behavior of C shielding constants and JCO coupling constant is described. Differentiation of CO2 molecules enclathrated in 5 and 56 cages based on C and O chemical shift and JCO coupling constant is presented. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://www.pet.hw.ac.uk/icgh7/papers/icgh2011Final00793.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |