Publication detail

Quantum chemical study of the preferential ortho-addition of phenoxyl radicals to nitroso spin-traps

PELIKÁN, P., OMELKA, L., BRUDÍKOVÁ, K., BREZA, M.

Original Title

Type

journal article - other

Language

English

Original Abstract

The addition of phenoxyl radicals to aromatic nitroso compounds preferentially proceeds in the phenoxyl ortho-position. Using ab initio MP2 treatment, the mechanism of this reaction has been interpreted on the basis of electron structure analysis of phenoxyl radical, its methyl- and chloro-derivates and 2,3,5,6-tetramethyl-1-nitrosobenzene. The driving force for the abovementioned addition is the highest electron density at the carbon atom in the ortho-position of the phenoxyl radical.

Keywords

EPR spectroscopy; Phenoxyl radicals; Nitroso spin-trap adducts; Ab initio MP2 calculations

Authors

PELIKÁN, P., OMELKA, L., BRUDÍKOVÁ, K., BREZA, M.

Released

9. 12. 2002

Publisher

Elsevir

Pages from

251

Pages to

254

Pages count

BibTex

@article{BUT41174,
  author="Peter {Pelikán} and Ladislav {Omelka} and Kateřina {Brudíková} and Martin {Breza}",
  title="Quantum chemical study of the preferential ortho-addition of phenoxyl radicals to nitroso spin-traps",
  year="2002",
  pages="4"
}