کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10275716 | 463387 | 2005 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Modelling of the initial stages of the electropolymerization mechanism of o-phenylenediamine
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A detailed mechanism is proposed concerning the initial stages (up to the formation of the dimer) of the electropolymerization of ortho-phenylenediamine (oPD) to yield the polymer (PPD). Cyclic voltammetry measurements have been performed aiming to single out the effect of pH and to determine the number of exchanged electrons. The experimental evidence has been modelled considering 10 possible monomers (as obtained from the combination of oxidation and protonation/deprotonation reactions) involved in nine reactions to produce five different dimer species. Such a modelistic picture developed starting from the experimental findings, collected both in this paper and as found in the literature, is tightly compared with theoretical calculations. In particular, both E0 values and thermodynamic quantities (ÎU, ÎH and ÎG variations), relating to the reaction path leading to the formation of the dimer, have been determined at the ab initio level of the theory (molecular structures relevant to transient complex species and transition states, as well as reaction free energy variations and activation energies were calculated too).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Electroanalytical Chemistry - Volume 585, Issue 2, 15 November 2005, Pages 181-190
Journal: Journal of Electroanalytical Chemistry - Volume 585, Issue 2, 15 November 2005, Pages 181-190
نویسندگان
G. Camurri, P. Ferrarini, R. Giovanardi, R. Benassi, C. Fontanesi,