AB INITIO CALCULATION ON CAPTODATIVE EFFECT OF THE FREE RADICAL OF 2,2,2-TRIFLUOROETHYLAMINE

Wei Xing LI Department of Chemical Engineering; Zhejiang Institute of Technology; Hangzhou 310014 Xun Jun ZHOU Nian Ci WU Department of Chemistry; Hangzhou University; Hangzhou 310028 Guo Qiang CAI~* Department of Chemistry; Zhejiang University; Hangzhou 310027

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AB INITIO CALCULATION ON CAPTODATIVE EFFECT OF THE FREE RADICAL OF 2,2,2-TRIFLUOROETHYLAMINE

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This letter presents ab initio calculation of Captodative effect on 2,2,2-trifluoroethylamine free radical on STO-3G level. The △Ecd is -50. 15 kJ/mol, which means that this radical is of extra stabilization energy.

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《中国化学快报：英文版》 |1993年第1期|73-74|共2页
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Wei Xing LI Department of Chemical Engineering; Zhejiang Institute of Technology; Hangzhou 310014 Xun Jun ZHOU Nian Ci WU Department of Chemistry; Hangzhou University; Hangzhou 310028 Guo Qiang CAI~* Department of Chemistry; Zhejiang University; Hangzhou 310027;
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中图分类化学;
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stabilization; letter; Hartree; conformation; stronger;

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AB INITIO CALCULATION ON CAPTODATIVE EFFECT OF THE FREE RADICAL OF 2,2,2-TRIFLUOROETHYLAMINE

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