Substituent effects on the trans/cis isomerization and stability of diazenes
文献类型：期刊论文
| 作者 | Pu, XM; Wong, NB; Zhou, G; Gu, JD ; Tian, AM
|
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2005-06-07 |
| 卷号 | 408期号:1-3页码:101-106 |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2005.04.011 |
| 文献子类 | Article |
| 英文摘要 | The substituent effects on the trans/cis isomerization and the stability for the diazenes H-N(1)=N(2)-R (R = H, F, OH, OCF3, OCH3, CN, CHO, NH2, OH, CH3) have been studied at the B3LYP, MP4 and G3 level of theories. The results indicate that the charge variation on nitrogen atoms can be characterized by Hammett substituent constant and the electronegativity of substituent. The variation of the isomerization barriers can be attribute to the substitution induced fluctuations of the atomic charge in the N=N bond. The isodesmic reaction study suggests that the pi-donating ability of substituents dominates the stability of the diazene derivatives. (c) 2005 Elsevier B.V.. All rights reserved. |
| WOS关键词 | ELECTRON-WITHDRAWING SUBSTITUENTS ; POTENTIAL-ENERGY SURFACE ; AZOBENZENE ; DENSITY ; SPECTROSCOPY ; DERIVATIVES ; ENTHALPIES ; DYNAMICS ; GAS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000229655200019 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273854]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Gu, JD |
| 作者单位 | 1.Sichuan Univ, Fac Chem, Chengdu 610064, Sichuan, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Biol Sci, State Key Lab Drug Res, Shanghai Inst Mat,Drug Design & Discovery Ctr, Shanghai 201203, Peoples R China 3.City Univ Hong Kong, Dept Biol & Chem, Kowloon, Hong Kong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Pu, XM,Wong, NB,Zhou, G,et al. Substituent effects on the trans/cis isomerization and stability of diazenes[J]. CHEMICAL PHYSICS LETTERS,2005,408(1-3):101-106. |
| APA | Pu, XM,Wong, NB,Zhou, G,Gu, JD,&Tian, AM.(2005).Substituent effects on the trans/cis isomerization and stability of diazenes.CHEMICAL PHYSICS LETTERS,408(1-3),101-106. |
| MLA | Pu, XM,et al."Substituent effects on the trans/cis isomerization and stability of diazenes".CHEMICAL PHYSICS LETTERS 408.1-3(2005):101-106. |
入库方式： OAI收割
来源：上海药物研究所
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