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Electron spin resonance studies and theoretical quantum calculations of free radicals generated from anthracenetrione by electrochemical and microsomal reduction

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2001-08
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Olea Azar, Claudio
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Electron spin resonance studies and theoretical quantum calculations of free radicals generated from anthracenetrione by electrochemical and microsomal reduction
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Author
  • Olea Azar, Claudio;
  • Mendizábal Emaldía, Fernando;
  • Alarcón, Jaime;
  • Briones, Rodolfo;
  • Cassels Niven, Bruce;
  • Delgado Castro, Tomás;
  • Araya Maturana, Ramiro;
Abstract
The ESR spectra of radicals obtained by electrolytic reduction of 4,4-dimethylanthracene- 1,9,10 (4H)-trione (1) and the regioisomeric quinones 8-acetyloxymethyl-4,4,5-trimethyl- (2), and 5-acetyloxy-methyl-4,4,8-trimethyl-(4H)-1.9,10-anthracenetrione (3) were measured in DMSO and analyzed by quantum chemical calculations. The electrochemistry of these compounds was characterized using cyclic voltammetry, in DMSO and DMF solvents and compared with nifurtimox. The quinones were also reduced by microsomal NADPH-cytochrome P-450 reductase and the corresponding radicals species were also detected by ESR spectroscopy. AMI, INDO, and ADF calculations were performed to obtain the optimized geometries, theoretical hyperfine constants, and spin distributions, respectively. Density functional theory was used to rationalize the reduction potential of these compounds
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URI: https://repositorio.uchile.cl/handle/2250/120536
ISSN: 1386-1425
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 57(9):1889-1895
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