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Effects of molecular association on the NMR shielding constants in methylamine

Jackowski K., Leś A., Bernatowicz P.

Polish Journal of Chemistry

1998

Vol. 72, nr 3

527-533

The (15)N, (13)C and (1)H NMR chemical shifts were measured for methylamine in the gaseous and liquid phase. The gas to liquid shifts revel the deshielding effects for all investigated nuclei. It is shown that the hydrogen bonding is responsible for the largest changes, which are observed for the nitrogen and amino hydrogen atoms as well. The CHF-GIAO calculations indicate that the cyclic trimer of methylamine exhibits the shielding changes, which are in quantitative agreement with the gas to liquid shifts.