| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9577278 | Chemical Physics Letters | 2005 | 5 Pages |
Abstract
The concept of resonance-assisted hydrogen bonds (RAHBs) is one of the most frequently used concepts in structural chemistry. Computed equation-of-motion coupled cluster singles and doubles (EOM-CCSD) O-O and N-N coupling constants through intramolecular X-H-X hydrogen bonds (2hJX-X) and MP2 1H chemical shifts of the X-H-X protons have been used to investigate RAHBs in model saturated and unsaturated systems. The computed results suggest that the NMR properties of these molecules do not receive significant contributions from resonance, but are a consequence of the Ï-skeleton framework.
Related Topics
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Authors
Ibon Alkorta, José Elguero, Otilia Mó, Manuel Yáñez, Janet E. Del Bene,