Abstract
The NMR properties related to the formation of hydrogen bonds (HB) between phenol or N-methyltrifluoroacetamide and several acceptors (amines, carbonyl compounds, nitriles, amides) in CCl4 or CHCl3 were investigated through the analysis of NMR chemical shifts and relaxation times of the deuteron bridge (2H), and the chemical shifts of the heteronuclei (14N and 17O) directly involved in the HB interaction. Thus, a comparison is made between such δ or T1 values and nuclear shieldings or electric field gradients calculated by ab initio and DFT methods for the acceptor molecules, both isolated and in 1 : 1 or 2 : 1 H-bonded complexes. The 2H relaxation rates undergo small changes, essentially insensitive to the nature of the acceptor. On the other hand, good relationships are found to hold between calculated and experimental chemical shift changes, both for 2H and for the acceptor nuclei. Copyright © 2001 John Wiley & Sons, Ltd.
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