title: Catalytic Abilities of [(C6F5)2BR] (R=NC4H4 and NC4H8) deduced from experimental and theoretical charge-density investigations.
abstract: Marginal difference, huge impact: The topological analyses of the electron-density distributions obtained from experiment (see figure) and quantum-chemical calculations in the two title compounds can consistently explain marginal changes in bonding and rationalize different catalytic abilities. The electronic structures of the compounds bis(pentafluorophenyl)(N-pyrrolyl)borane (1) and bis(pentafluorophenyl)(N-pyrrolidinyl)borane (2) were investigated by low-temperature high-resolution X-ray diffraction experiments and subsequent multipole refinements. Additionally, DFT calculations were performed. The topological analyses of the electron-density distributions obtained from experiments and from quantum-chemical calculations are described and discussed. In this paper reasons for the different reactivities of the compounds are provided.
authors.affiliation: Institut für Anorganische Chemie, Georg-August-Universität Göttingen, Tammannstrasse 4, 37077 Göttingen, Germany.
authors.forename: Ulrike
authors.initials: U
authors.lastname: Flierler
authors.forename: Dirk
authors.initials: D
authors.lastname: Leusser
authors.forename: Holger
authors.initials: H
authors.lastname: Ott
authors.forename: Gerald
authors.initials: G
authors.lastname: Kehr
authors.forename: Gerhard
authors.initials: G
authors.lastname: Erker
authors.forename: Stefan
authors.initials: S
authors.lastname: Grimme
authors.forename: Dietmar
authors.initials: D
authors.lastname: Stalke