Dispersion Interactions and the Stability of Amine Dimers.

ABSTRACT: Weak, intermolecular interactions in amine dimers were studied by using the combination of a dispersionless density functional and a function that describes the dispersion contribution to the interaction energy. The validity of this method was shown by comparison of structural and energetic properties with data obtained with a conventional density functional and the coupled cluster method. The stability of amine dimers was shown to depend on the size, the shape, and the relative orientation of the alkyl substituents, and it was shown that the stabilization energy for large substituents is dominated by dispersion interactions. In contrast to traditional chemical explanations that attribute stability and condensed matter properties solely to hydrogen bonding and, thus, to the properties of t

SUBMITTER: Guttmann R 

PROVIDER: S-EPMC5542769 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature