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Citation: Cai Guo-Qiang, Li Wen-Jing, Yu Qing-Sen, Fan Hong-Jun, Wu Nian-Ci. Ab initio Study on the Structures and Stabilization of NHCH=CHR(R=H、BH₂、CN、F、OH、NH₂) Radical[J]. Acta Physico-Chimica Sinica, ;1995, 11(12): 1084-1088. doi: 10.3866/PKU.WHXB19951205 shu

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

1.
Department of Chemistry,Zhejiang University,Hangzhou 310027

Received Date: 15 February 1995
Available Online: 15 December 1995

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.
- Nitrogen radical,
- ab initio calculation,
- Stabilization energy
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Ab initio Study on the Structures and Stabilization of NHCH=CHR(R=H、BH2、CN、F、OH、NH2) Radical

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通讯作者: 陈斌, bchen63@163.com

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