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NMR properties (chemical shift and relaxation rate) of acceptor and hydrogen bridge nuclei in hydrogen-bonded complexes

✍ Scribed by Alessandro Bagno; Enzo Menna; Gianfranco Scorrano; Simonetta Zerbinati

Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
150 KB
Volume
39
Category
Article
ISSN
0749-1581

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✦ Synopsis

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 CCl 4 or CHCl 3 were investigated through the analysis of NMR chemical shifts and relaxation times of the deuteron bridge ( 2 H), and the chemical shifts of the heteronuclei ( 14 N and 17 O) directly involved in the HB interaction. Thus, a comparison is made between such d or T 1 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 2 H 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 2 H and for the acceptor nuclei.

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