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


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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–C6H4)3Sb(2,6-iso-Pr–Ph–AP) · O2 (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–C6H4)3Sb(2,6-Me–Ph–AP) · O2 (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).

Sobre autores

G. Fukin

Razuvaev Institute of Organometallic Chemistry

Autor responsável pela correspondência
Email: gera@iomc.ras.ru
Rússia, ul. Tropinina 49, Nizhny Novgorod, 603600

M. Samsonov

Razuvaev Institute of Organometallic Chemistry

Email: gera@iomc.ras.ru
Rússia, ul. Tropinina 49, Nizhny Novgorod, 603600

E. Baranov

Razuvaev Institute of Organometallic Chemistry

Email: gera@iomc.ras.ru
Rússia, ul. Tropinina 49, Nizhny Novgorod, 603600

A. Poddel’skii

Razuvaev Institute of Organometallic Chemistry

Email: gera@iomc.ras.ru
Rússia, ul. Tropinina 49, Nizhny Novgorod, 603600

V. Cherkasov

Razuvaev Institute of Organometallic Chemistry

Email: gera@iomc.ras.ru
Rússia, ul. Tropinina 49, Nizhny Novgorod, 603600

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