Fukui Function and Local Softness Related to the Regioselectivity of Electrophilic Addition Reactions
文献类型：期刊论文
| 作者 | Zhu Zunwei1; Yang Qiaofeng1; Xu Zhenzhen1,2; Zhao Dongxia1; Fan Hongjun2; Yang Zhongzhi1 |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2018 |
| 卷号 | 34期号:5页码:519-527 |
| 关键词 | Fukui Function Local Softness Local Hard-soft And Acids-bases (Hsab) Principle Electrophilic Addition Reactions Finite Difference Approximation Abeem Sigma Pi Model |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB201710126 |
| 文献子类 | Article |
| 英文摘要 | Regioselectivities of electrophilic addition reactions of hydrogen chloride to asymmetric alkenes and benzeneselenenyl bromide to substituted styrenes have been investigated by using reactivity descriptors, including Fukui function f(r), local softness s(r), generalized Fukui function f(G)(r), and generalized local softness s(G)(r). All of them are obtained from the finite difference approximation method calculated by ab initio method at MP2/6-311++G(d,p) level of theory and our ABEEM sigma pi model, respectively. According to the generalized version of the local hard-soft and acid-base (HSAB) principle, the forecasted regioselectivities of our investigated additions using the ABEEM sigma pi model are in fair agreement with the experimental values. In particular, we can also rationalize their reaction rate constants by the generalized local softness, i.e., the softest the site is, the easiest the reaction is. Hence, the generalized reactivity descriptors work quite well. |
| WOS关键词 | ELECTRONEGATIVITY EQUALIZATION METHOD ; 7-SITE FLUCTUATING CHARGE ; WATER POTENTIAL FUNCTION ; POLARIZABLE FORCE-FIELD ; 1,3-DIPOLAR CYCLOADDITIONS ; MOLECULAR-MECHANICS ; CHEMICAL-REACTIVITY ; ATOMIC CHARGES ; AB-INITIO ; MODEL |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000427921200014 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168952]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Xu Zhenzhen; Zhao Dongxia |
| 作者单位 | 1.Liaoning Normal Univ, Sch Chem & Chem Engn, Dalian 116029, Liaoning, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu Zunwei,Yang Qiaofeng,Xu Zhenzhen,et al. Fukui Function and Local Softness Related to the Regioselectivity of Electrophilic Addition Reactions[J]. ACTA PHYSICO-CHIMICA SINICA,2018,34(5):519-527. |
| APA | Zhu Zunwei,Yang Qiaofeng,Xu Zhenzhen,Zhao Dongxia,Fan Hongjun,&Yang Zhongzhi.(2018).Fukui Function and Local Softness Related to the Regioselectivity of Electrophilic Addition Reactions.ACTA PHYSICO-CHIMICA SINICA,34(5),519-527. |
| MLA | Zhu Zunwei,et al."Fukui Function and Local Softness Related to the Regioselectivity of Electrophilic Addition Reactions".ACTA PHYSICO-CHIMICA SINICA 34.5(2018):519-527. |
入库方式： OAI收割
来源：大连化学物理研究所
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