Ab initio study of the electrochemical polymerization mechanism of ω–diamines

Autor:	Guillaume Herlem, Boris Lakard, Bernard Fahys
Rok vydání:	2001
Předmět:	Reaction mechanism Polymerization Passivation Chemistry Ab initio quantum chemistry methods Ab initio Analytical chemistry General Physics and Astronomy Physical chemistry Quartz crystal microbalance Physical and Theoretical Chemistry Cyclic voltammetry Electrochemistry
Zdroj:	The Journal of Chemical Physics. 115:7219-7226
ISSN:	1089-7690 0021-9606
Popis:	The anodic oxidation of liquid ω–diamine based-electrolyte leads to the passivation of the electrode surface by an insulating film as shown by using an electrochemical quartz crystal microbalance (EQCM) coupled with cyclic voltammetry (CV) technique. These films were identified by infrared-attenuated total reflectance (IR-ATR) as polymeric films: linear polyethylenimine (L-PEI) film for EDA based-electrolyte and linear propylenimine (L-PPI) for 1,3 DAP. We also performed computations of energy and thermochemical values with the quantum-chemical Onsager self-consistent reaction field (SCRF) method at the Hartree–Fock level for modeling the reaction mechanisms leading to the polymeric films.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2fd705579a1b6e0b9f605a89792d8367 https://doi.org/10.1063/1.1382868 Zobrazit plný text záznamu