A combined density functional and coupled-cluster theory study on correlation-bound anions of perfluorinated compounds.

ABSTRACT: Perfluorinated cage molecules are hypothesized to have excellent electron-capture abilities, since they have the capacity to host an electron inside the carbon framework. The formed anions have been characterized as correlation-bound, meaning that they are unbound at the Hartree-Fock level. In this study, we assess the performance of density functional and coupled-cluster theory in the calculation of electron affinities of perfluorotetrahedrane, perfluorocubane, perfluoroadamantane and perfluorobenzene. We also characterize the anionic states using the electronic Fukui function and the electron localization function and investigate geometry changes upon electron attachment. To this end, the charge stabilization method is used for describing both the energy and spatial functions of metastab

SUBMITTER: Titeca C 

PROVIDER: S-EPMC12548722 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature