Quantum topological studies on the isomerization and h-2 elimination reaction of rn (r=ch3, ch3ch2)
文献类型：期刊论文
| 作者 | Li Xiao-Yan; Sun Zheng; Meng Ling-Peng; Zheng Shi-Jun |
| 刊名 | Acta chimica sinica
 |
| 出版日期 | 2007-10-28 |
| 卷号 | 65期号:20页码:2203-2210 |
| 关键词 | Reaction mechanism Topological analysis of electron density Structure transition state Atom-molecule bond |
| ISSN号 | 0567-7351 |
| 通讯作者 | Zheng shi-jun(sjzheng@mail.hebtu.edu.cn) |
| 英文摘要 | The isomerization reactions of singlet state and triplet state rn (r = ch3, ch3ch2) --> r'nh (r'= ch2, ch3ch), and hydrogen elimination reactions of rn have been investigated at casscf/6-311 + g (d, p) level. the single point energies are obtained at mp2/6-311 + g (d, p) and ccsd/6-311 + g (d, p) levels. the intersystem crossing (isc) of the singlet and triplet potential surface during the rn (r = ch3, ch3ch2) isomerization illustrates clearly how the ground-state reactants (rn)-r-3 (r = ch3, ch3ch2) transform to ground-state products r-1'nh (r'= ch2, ch3ch). the topological analysis of electron density shows that there exist two kind of structure transitional structure (sts) in the whole isomerization: a t-shaped conflict sts appears in the singlet isomeration channel and a bifurcation-type ring structure appears in the triplet isomeration channel. the "atom-molecule bond", which exists in the h-2 elimination channel, shows that two hydrogen atoms eliminate from ch3n as a h-2 molecule. |
| WOS关键词 | METHYLNITRENE |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000250735300001 |
| 出版者 | SCIENCE CHINA PRESS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2382397 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Zheng Shi-Jun |
| 作者单位 | 1.Hebei Normal Univ, Coll Chem, Inst Computat Quantum Chem, Shijiazhuang 050016, Peoples R China 2.Chinese Acad Sci, Grad Univ, Coll Chem & Chem Engn, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li Xiao-Yan,Sun Zheng,Meng Ling-Peng,et al. Quantum topological studies on the isomerization and h-2 elimination reaction of rn (r=ch3, ch3ch2)[J]. Acta chimica sinica,2007,65(20):2203-2210. |
| APA | Li Xiao-Yan,Sun Zheng,Meng Ling-Peng,&Zheng Shi-Jun.(2007).Quantum topological studies on the isomerization and h-2 elimination reaction of rn (r=ch3, ch3ch2).Acta chimica sinica,65(20),2203-2210. |
| MLA | Li Xiao-Yan,et al."Quantum topological studies on the isomerization and h-2 elimination reaction of rn (r=ch3, ch3ch2)".Acta chimica sinica 65.20(2007):2203-2210. |
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来源：中国科学院大学
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