Theoretical Study of 1,8-Diaminonaphthalene Polymerization

机译：1,8-二氨基萘聚合的理论研究

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The polymerization of 1,8-diaminonaphthalene (1,8-DAN) was studied by a theoretical approach based on Hartree-Fock calculations. Investigation of relative stability of most possible dimers, trimers and tetramers yields very useful data concerning the regioselectivity of the coupling reaction as well as the final structures of the polymeric chains. The mechanism is more likely to occur via a radical-radical pathway and leads to mixture of compounds through ortho-C-C and para-C-N linkages.

机译：通过基于Hartree-Fock计算的理论方法研究了1,8-二氨基萘（1,8-DAN）的聚合反应。对大多数可能的二聚体，三聚体和四聚体的相对稳定性的研究得出了关于偶联反应的区域选择性以及聚合物链最终结构的非常有用的数据。该机制更可能通过自由基自由基途径发生，并通过邻-C-C和对-C-N键导致化合物的混合。

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来源
《International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007); 20070925-30; Corfu(GR)》|2007年|P.13111314|共2页
会议地点 Corfu(GR)
作者
Mohammad R. Nateghi; F. Kalantari;
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作者单位

Department of Chemistry, Azad University, Yazd-Branch, Yazd Iran;

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会议组织
原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
hartree-fock calculations; 1,8-diaminonaphthalene; polymerization;

机译：hartree-fock计算; 1,8-二氨基萘;聚合;

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3. Adsorption of rhodium(Ⅲ) ions onto poly(1,8-diaminonaphthalene) chelating polymer: Equilibrium, kinetic and thermodynamic study [J] . Tugba Akkaya, Mustafa Guelfen, Ugursoy Olgun Reactive & Functional Polymers . 2013,第12期

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4. Theoretical Study of 1,8-Diaminonaphthalene Polymerization [C] . Mohammad R. Nateghi, F. Kalantari International Conference of Computational Methods in Sciences and Engineering . 2007

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机译：席夫碱配体，乙二醛和1,8-二氨基萘衍生的H2L及其Co（II），Ni（II），Cu（II）和Zn（II）配合物的合成，光谱表征和体外抗菌研究
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Theoretical Study of 1,8-Diaminonaphthalene Polymerization

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