Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (06): 516-520.doi: 10.3866/PKU.WHXB19950608

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A Quantum Chemistry of the Effect of the Substituents on the Stabilization of Nitrogen-centered and Oxygen-centered Radical

Yu Qing-Sen,Cai Guo-Qiang   

  1. Department of Chemistry,Zhejiang University,Hangzhou 310027
  • Received:1994-06-22 Revised:1994-10-18 Published:1995-06-15
  • Contact: Cai Guo-Qiang

Abstract:

The stabilization of fifteen nitrogen-centered radicals 4-RC6H4NH and fifteen oxygen-centered radicals 4-RC6H4O (R=-H, -OCH3, -Cl, -F, -CN, -COCH3, -NO2,-CH3, -CF3, -CH3S, -C6H5, -NH2, -BH2, -PH2, -SiH3) have been studied with MNDO method. The substituents of -NH2 , -CH3, -OCH3, -F play a role of stabilization on radical, -CF3, -NO2, -CN, -COCH3, -BH2 play a role of de-stabilization and -SCH3, -PH2,-SiH3, -Cl play a role of weak de-stabilization. Benzyl only play a role of stabilization on oxygen-centered radicals.

Key words: Radicals, MNDO calculation, The energy of stabilization