Theoretical study of the polymerization of p-tert-butyl-anisol

Ayadi S.; Mignon P.; Abderrabba M.; Chermette H.

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Theoretical study of the polymerization of p-tert-butyl-anisol

机译：对叔丁基茴香醚聚合的理论研究

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The stereoselective formation of dimers and trimers of p-tert-butyl-anisol by electrochemical oxidation has been theoretically studied. For the purpose, density functional theory calculations with the PBE exchange-correlation functional have been performed with a triple zeta plus polarization basis set. A mechanism has been proposed by validating one suggestion of the experimentalists, whereas other reaction pathways suggested by experimentalists have been ruled out.

机译：理论上已经研究了通过电化学氧化对叔丁基苯甲醚的二聚体和三聚体的立体选择性形成。为此，已经使用三重zeta加极化基础集执行了具有PBE交换相关函数的密度泛函理论计算。通过验证实验者的一项建议，提出了一种机制，而排除了实验者建议的其他反应途径。

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《International Journal of Quantum Chemistry》 |2012年第10期|共6页
作者
Ayadi S.; Mignon P.; Abderrabba M.; Chermette H.;
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正文语种 eng
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DFT; p-tert-butyl-anisol; polymerization; theory;

机译：DFT;对叔丁基茴香醚;聚合;理论;

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Theoretical study of the polymerization of p-tert-butyl-anisol

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