title: Quantum chemical topology study on the electronic structure of cis- and trans-FONO.
abstract: The electronic structure of cis- and trans-FONO has been studied using topological analysis of the electron localization function at the B3LYP/aug-cc-pVTZ computational level. In cis-FONO with "normal" F-O bond length (1.428-1.441 A), a protocovalent F-O bonding has been found. The central N-O bond is "drained off" with the electron density (0.40e and 0.42e) and the terminal N-O bond resembles an electron-rich single bond (2.13e-2.14e). The F...ONO form with a long F...O bond (1.719 and 1.696 A) has a diradical character and consists of F and NO(2) subunits without clear indications of the covalent bond in the F...O region.
authors.affiliation: Faculty of Chemistry, University of Wroclaw, 14 F. Joliot-Curie, 54-210 Wroclaw, Poland. sberski@wchuwr.pl
authors.forename: Slawomir
authors.initials: S
authors.lastname: Berski
authors.forename: Zdzislaw
authors.initials: Z
authors.lastname: Latajka
authors.forename: Agnieszka J
authors.initials: AJ
authors.lastname: Gordon