Ab initio study of temporary anions of benzene and fluorobenzenes using the multipartitioning many-body perturbation theory

Abstract

We present an ab initio study of the lowest states of five temporary anions: C₆H₆⁻, C₆H₅F⁻, 1,4-C₆H₄F₂⁻, 1,2,3-C₆H₃F₃⁻, and 1,3,5-C₆H₃F₃⁻. Vertical positions and widths of anionic resonances have been calculated within the stabilization graph approach using the multipartitioning form of the many-body perturbation theory for state-selective effective Hamiltonians restricted to second order (MPPT-R). Good agreement with experimentally derived estimates justifies application of the MPPT-R method for theoretical investigation of haloaromatic temporary anion radicals.