Ab initio study of temporary anions of benzene and fluorobenzenes using the multipartitioning many-body perturbation theory.
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.
Izmaylov
Artur F
AF
Department of Chemistry, Rice University, Houston, Texas 77005, USA. arthuri@rice.edu
Shchegoleva
Lyudmila N
LN
Scuseria
Gustavo E
GE
Zaitsevskii
Andréi
A
D000465:Algorithms; D000838:Anions / Q000737:chemistry*; D001554:Benzene / Q000737:chemistry*; D002627:Chemistry, Physical / Q000379:methods; D004578:Electron Spin Resonance Spectroscopy; D005464:Fluorobenzenes / Q000737:chemistry*; D005609:Free Radicals; D015233:Models, Statistical; D015394:Molecular Structure; D012984:Software
D000838:Anions; D005464:Fluorobenzenes; D005609:Free Radicals; D001554:Benzene