Theoretical study of chloropyrroles as monomers for new conductive polymers

被引：13

作者：

Omrani, A

Sabzyan, H ^{[1
]}

机构：

[1] Univ Isfahan, Dept Chem, Esfahan 81746 73441, Iran

[2] Univ Mazandaran, Dept Chem, Babol Sar, Iran

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2005年 / 109卷 / 39期

关键词：

D O I：

10.1021/jp0518310

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Electronic, structural, electrochemical, and spectroscopic properties of all ground-state neutral and singly ionized chlorine-substituted pyrroles and hexa(3-chloropyrrole) oligomer are studied using the density functional theory B3LYP method with the 6-31G(d,p) basis set. The effects of the number and position of the substituents on the electrochemical properties of the pyrrole ring have been studied and analyzed both quantitatively and qualitatively. By using the optimized structures obtained for these molecules and their cations, IR and NMR spectra have been predicted. The results of this study, including spin and charge distributions, show that, among all of these compounds, 3-chloropyrrole has the most suitable conditions for electropolymerization.

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收藏

页码：8874 / 8879

页数：6

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