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Electron density distribution in crystals of the antimony(V) spiroendoperoxide complexes

Fukin, G. K. ; Samsonov, M. A. ; Baranov, E. V. ; Poddel’skii, A. I. ; Cherkasov, V. K.

Russian journal of coordination chemistry, 2017-12, Vol.43 (12), p.858-863 [Periódico revisado por pares]

Moscow: Pleiades Publishing

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  • Título:
    Electron density distribution in crystals of the antimony(V) spiroendoperoxide complexes
  • Autor: Fukin, G. K. ; Samsonov, M. A. ; Baranov, E. V. ; Poddel’skii, A. I. ; Cherkasov, V. K.
  • Assuntos: Antimony ; Charge distribution ; Chemical bonds ; Chemistry ; Chemistry and Materials Science ; Crystallography ; Density distribution ; Density functional theory ; Electron density ; Electrons ; Inorganic Chemistry ; Oxygen ; Physical Chemistry
  • É parte de: Russian journal of coordination chemistry, 2017-12, Vol.43 (12), p.858-863
  • Descrição: The experimental and theoretical electron densities in complexes [6-(2,6-di- iso -propylphenyl)imino-2,4-di- tert -butylcyclohexa-2,4-diene-1-peroxo-1-olato- N , O , O ′]tris( p -chlorophenyl)antimony(V), ( p -Cl–C 6 H 4 ) 3 Sb(2,6- iso -Pr–Ph–AP) · O 2 ( I ), and [6-(2,6-dimethylphenyl)imino-2,4-di- tert -butylcyclohexa-2,4-diene-1-peroxo-1-olato- N , O , O ′]tris( p -chlorophenyl)antimony(V), ( p -Cl–C 6 H 4 ) 3 Sb(2,6-Me–Ph–AP) · O 2 ( II ), where AP is 4,6-di- tert -butyl- N - o -iminobenzoquinone dianion, are studied on the basis of high-resolution X-ray diffraction data and theoretical calculations using the density functional theory (B3LYP/DGDZVP). The nature of chemical bonds and the charge distribution on atoms are studied, and the energy of molecular oxygen addition to the Sb(V) o -aminophenolate complexes is estimated. The structures are deposited with the Cambridge Crystallographic Data Centre (CIF files CCDC nos. 1560600 (spherical refinement) and 1560601 (multipole refinement) for complex I ; 1560602 (spherical) and 1560603 (multipole) for complex II ).
  • Editor: Moscow: Pleiades Publishing
  • Idioma: Inglês
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