Detail publikačního výsledku

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

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

Originální název

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

Anglický název

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

Druh

Článek recenzovaný mimo WoS a Scopus

Originální abstrakt

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.

Anglický abstrakt

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.

Klíčová slova

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

Klíčová slova v angličtině

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

Autoři

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

Vydáno

09.12.2002

Nakladatel

Elsevir

Kniha

Journal of Molecular Structure (Theochem), Elsevir

Strany od

251

Strany počet

4

Plný text v Digitální knihovně

http://hdl.handle.net/

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"
}