Author/Authors :
Alkorta، نويسنده , , Ibon and Elguero، نويسنده , , José and Mَ، نويسنده , , Otilia and Yلٌez، نويسنده , , Manuel and Bene، نويسنده , , Janet E. Del، نويسنده ,
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 σ-skeleton framework.
