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Temperature dependent deuterium quadrupole coupling constants of short hydrogen bonds
| Content Provider | Semantic Scholar |
|---|---|
| Author | Zhao, Xingang Rossi, Paolo Barsegov, Valeri Zhou, Jun Woodford, Jeffrey N. Harbison, Gerard S. |
| Copyright Year | 2006 |
| Abstract | Abstract Very short hydrogen bonds universally show large positive dependences of the deuterium NMR quadrupolar coupling constant with temperature. We present temperature dependent NMR data for eight such systems, with O⋯O distances of between 238 and 250 pm, and show we can model the temperature dependences by density functional methods, as long as proper attention is paid to intermolecular effects and intermode couplings. |
| Starting Page | 152 |
| Ending Page | 159 |
| Page Count | 8 |
| File Format | PDF HTM / HTML |
| DOI | 10.1016/j.molstruc.2005.10.053 |
| Alternate Webpage(s) | http://faculty.uml.edu/vbarsegov/papers/sdarticle.pdf |
| Alternate Webpage(s) | https://doi.org/10.1016/j.molstruc.2005.10.053 |
| Volume Number | 790 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
