title: Experimental charge density studies of disordered N-phenylpyrrole and N-(4-fluorophenyl)pyrrole.
abstract: The static electron densities of the title compounds were extracted from high-resolution X-ray diffraction data using the nucleus-centered finite multipole expansion technique. The interpretation of the data collected for the N-phenylpyrrole crystal revealed a static disorder that could be successfully resolved within the aspherical-atom formalism. The local and integrated topological properties of the density obtained via a constrained multipole refinement are in statistical agreement with those calculated at the B3LYP/cc-pVTZ level of theory for the isolated molecule and for those derived from the experimental density of the para-fluorinated derivative N-(4-fluorophenyl)pyrrole. The topological analysis of the densities indicates neither pyramidal character of the pyrrole N-atom nor a quinoidal structure of the phenyl rings in either molecule. The fluorine substitution appears to have only a minor effect on the density of the remaining constituents but it results in markedly different features of the electrostatic potential of the two compounds. The consistency of the multipole refinement is validated by residual density analysis.
authors: Institut für Anorganische Chemie, Georg-August-Universität Göttingen, Tammannstrasse 4, 37077 Göttingen, Germany.
authors: Kathrin
authors: K
authors: Meindl
authors: Julian
authors: J
authors: Henn
authors: Nikolaus
authors: N
authors: Kocher
authors: Dirk
authors: D
authors: Leusser
authors: Klaas A
authors: KA
authors: Zachariasse
authors: George M
authors: GM
authors: Sheldrick
authors: Tibor
authors: T
authors: Koritsanszky
authors: Dietmar
authors: D
authors: Stalke
mesh_terms: D004583:Electrons; D011758:Pyrroles / Q000737:chemistry*; D055672:Static Electricity
chemical_list: C545389:N-(4-fluorophenyl)pyrrole; D011758:Pyrroles; C517402:N-phenylpyrrole