Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (12): 1084-1088.doi: 10.3866/PKU.WHXB19951205

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Ab initio Study on the Structures and Stabilization of NHCH=CHR(R=H、BH2、CN、F、OH、NH2) Radical

Cai Guo-Qiang, Li Wen-Jing, Yu Qing-Sen, Fan Hong-Jun, Wu Nian-Ci   

  1. Department of Chemistry,Zhejiang University,Hangzhou 310027|Department of Chemistry,Hangzhou University,Hangzhou 310028
  • Received:1995-02-15 Revised:1995-05-24 Published:1995-12-15
  • Contact: Cai Guo-Qiang

Abstract:

The structures and stabilization of six nitrogen-centered radicals NHCH=CHR(R=H 、 BH2、 CN、 F、 OH、 NH2) have been studied with ab initio method at UHF/4-31G level, full optimized. The energies of stabilization of six radicals NHCH=CHR(R=H、 BH2、 CN、 F、 OH、 NH2) are 0.00、-34.92、-8.35、-0.93、33.05、50.85kJmol-1) respectively, which indicated that the substituents OH and NH2 play a role of stabilization on the nitrogen-centered radical and BH2 、CN play a role of de- stabilization.

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