Ab Initio Study on the Structures and Stability of OCH＝CHR(R=H,BH2,CN,F,OH,NH2)Radical

Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (2): 282.

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Ab Initio Study on the Structures and Stability of OCH＝CHR(R=H,BH₂,CN,F,OH,NH₂)Radical

WU Nian-Ci¹, FEI Jin-Hua¹, CAI Guo-Qiang², YU Qing-Sen²

1. Department of Chemistry, Hangzhou University, Hangzhou 310028;
2. Department of Chemistry, Zhejiang University

Received:1995-02-24 Online:1996-02-24 Published:1996-02-24

Abstract

Abstract: The structures and stabilities of six oxygen-centered radicals OCH＝CHR(R＝H,BH₂,CN,F,OH,NH₂) have been studied by using ab intio method at UHF/4-31Glevel,full optimized.The energies of stabilization of six radicals OCH＝CHR(R＝H,BH₂,CN,F,OH,NH₂) are 0.00,-75.97,1.11,0.76,22.06,40.65 kJ/mol,respectively.which indicated that the substituents OHand NH₂ play a role of stabilization on the oxygencentered radical and BH₂ play a role of de-stabilization.

Key words: Oxygen radical, Ab initio calculation, Stabilization energy

TrendMD:

WU Nian-Ci, FEI Jin-Hua, CAI Guo-Qiang, YU Qing-Sen. Ab Initio Study on the Structures and Stability of OCH＝CHR(R=H,BH₂,CN,F,OH,NH₂)Radical[J]. Chem. J. Chinese Universities, 1996, 17(2): 282.

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Ab Initio Study on the Structures and Stability of OCH＝CHR(R=H,BH₂,CN,F,OH,NH₂)Radical

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