A calculation of nitrogen chemical shifts for the methyl amines and methylamine hydrochlorides

Add time:07/14/2019    Source:sciencedirect.com

Using the Ramsey formulation of the chemical shift parameter and a VB formalism, the chemical shifts of the methyl amines and methylamine hydrochlorides have been calculated. In addition, pair-interaction terms in a linear expression are presented and discussed in the light of deviations from the classical VB structure. The chemical shift produced by the protonation of an amine in this series is shown to be the result of changes in the diamagnetic term. The paramagnetic term is discussed with regard to the value of the average excitation energy.

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