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Abstract Present work reports on the influence of solvent nature on the intramolecular rotation barrier of nicotinamide amide group. The values of Gibbs energy of activation are determined at the… Click to show full abstract
Abstract Present work reports on the influence of solvent nature on the intramolecular rotation barrier of nicotinamide amide group. The values of Gibbs energy of activation are determined at the coalescence temperature in deuterated chloroform, water, DMSO and aqueous dimethyl sulfoxide of variable composition. The rotation barrier in vacuum, chloroform, DMSO and water is estimated by quantum chemistry methods and found to be in good agreement with experimental results. The energy profile of rotation process is shown to be asymmetrical due to lone pair inversion of amide nitrogen.
Journal Title: Journal of Molecular Liquids
Year Published: 2017
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