Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (06): 532-536.doi: 10.3866/PKU.WHXB19950611

• ARTICLE • Previous Articles     Next Articles

The Effect of Substituents on the Stabilization of Nitrogen-centered Radical

Cai Guo-Qiang,Yu Qing-Sen,Zhu Long-Guan,Wu Nian-Ci   

  1. Department of Chemistry,Zhejiang University,Hangzhou 310027|Department of Chemistry,Hangzhou University,Hangzhou 310028
  • Received:1994-05-30 Revised:1994-12-01 Published:1995-06-15
  • Contact: Cai Guo-Qiang

Abstract:

The structures and stabilization of nine nitrogen-centered radicals have been studied with ab initio method at UHF/4-31G level, full optimized. The energies of stabilization of nine radicals NHR (R=CH3, CF3, CCl3, CN, NH2 , CHO, OH, COOH, F) are 25.24, -38.53, -20.59, 21 .46, 19. 96, 58.82, 73.69, 31.75, 63.85kJ•mol-1, respectively, which indicated that except CF3 and CCl3, other seven substituents play a role of stabilization on the nitrogen-centered radical.

Key words: Nitrogen radical, ab initio calculation, Stabilization energy