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Citation: Cai Guo-Qiang, Yu Qing-Sen, Zhu Long-Guan, Wu Nian-Ci. The Effect of Substituents on the Stabilization of Nitrogen-centered Radical[J]. Acta Physico-Chimica Sinica, ;1995, 11(06): 532-536. doi: 10.3866/PKU.WHXB19950611 shu

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

1.
Department of Chemistry,Zhejiang University,Hangzhou 310027

Received Date: 30 May 1994
Available Online: 15 June 1995

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.
- Nitrogen radical,
- ab initio calculation,
- Stabilization energy
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