An experimental (120K) and theoretical electron-density study of KMnO4 and KClO4 (Articolo in rivista)

Type
Label
  • An experimental (120K) and theoretical electron-density study of KMnO4 and KClO4 (Articolo in rivista) (literal)
Anno
  • 2004-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1107/S0108767304015260 (literal)
Alternative label
  • Marabello D.; Bianchi R.; Cargnoni F.; Gervasio G. (2004)
    An experimental (120K) and theoretical electron-density study of KMnO4 and KClO4
    in Acta crystallographica. Section A, Foundations of crystallography
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Marabello D.; Bianchi R.; Cargnoni F.; Gervasio G. (literal)
Pagina inizio
  • 494 (literal)
Pagina fine
  • 501 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://onlinelibrary.wiley.com/journal/10.1111/(ISSN)1600-5724 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 60 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 8 (literal)
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  • 5 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Dipartimento di Chimica I. F. M., Via P. Giuria 7, 10125 Torino, Italy CNR Istituto di Scienze e Tecnologie Molecolari, via Golgi 19, 20133 Milano, Italy (literal)
Titolo
  • An experimental (120K) and theoretical electron-density study of KMnO4 and KClO4 (literal)
Abstract
  • The experimental electron density rho(r) of the two isomorphic salts KMnO4 and KClO4 was determined by a multipole analysis of accurate X-ray diffraction data at 120 K. The quantum theory of atoms in molecules was applied to rho(r) and to its Laplacian del(2) rho(r). The bonds were characterized using the topological parameters at the bond critical points of the density rho(r), del(2) rho(r), G(r) (kinetic energy density), V(r) (potential energy density) and H(r) (total energy density). According to the classification recently proposed by Espinosa, Alkorta, Elguero & Molins [J. Chem. Phys. (2002), 117, 5529-5542], the K-O and Cl-O bonds have a pure ionic and covalent character, respectively, while the Mn-O bonds show an intermediate behaviour. The results of the topological analysis of the experimental and theoretical (fully periodic Hartree-Fock and density functional calculations) electron density are in good agreement, even on a quantitative level. The atomic charges, determined by performing an integration over the topological basins, are about +2 e for Mn and Cl atoms. The ionic radius, estimated with the distance of the bond critical point from the nucleus, is in agreement with a charge of +2 e for the Mn atom. (literal)
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