Electron density distribution in crystals of the antimony(V) spiroendoperoxide complexes |
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Authors: | G K Fukin M A Samsonov E V Baranov A I Poddel’skii V K Cherkasov |
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Institution: | 1.Razuvaev Institute of Organometallic Chemistry,Russian Academy of Sciences,Nizhny Novgorod,Russia |
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Abstract: | 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). |
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