Abstract

To reproduce the experimental splittings observed in benzylamines, we developed a numerical 2D model to solve the rovibrational problem within a reduced-dimensionality framework. In this work, the model is applied using two dihedral angles, τ₁ and τ₂, as leading coordinates, describing the coupled large-amplitude intramolecular motions involving the amino group and the benzyl moiety. These coordinates define a multidimensional periodic motion, whose characteristics are strongly influenced by the substitution pattern on the phenyl ring. This dataset contains the computational data obtained from Gaussian16 concerning three molecular systems (benzylamine, 2F-benzylamine, and 3F-benzylamine) analyzed with the developed flexible model.