Ab initio study of the electrochemical polymerization mechanism leading from DETA to PEI

被引：8

作者：

Lakard, B ^{[1
]}

Herlem, G ^{[1
]}

Fahys, B ^{[1
]}

机构：

[1] Univ Franche Comte, LCMI, UFR Sci & Tech, F-25030 Besancon, France

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 593卷

关键词：

ab initio calculations; Hartree-Fock; thermochemistry; aliphatic primary amine; IR spectroscopy;

D O I：

10.1016/S0166-1280(02)00289-0

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：

The electrochemical oxidation of pure diethylenetriamine (DETA) leads to the passivation of many different type of surfaces by a thin polymeric coating which was identified by infrared-attenuated total reflectance as a linear polyethylenimine film (L-PEI). To establish the mechanism leading from DETA to L-PEI, we performed computations of energy and thermochemical values with the quantum-chemical Onsager self-consistent reaction field method at the Hartree-Fock level of theory. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：133 / 141

页数：9

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