Search

Copyright of Tecnologia em Metalurgia, Materiais e Mineração is the property of Associacao Brasileira de Metalurgia e Materiais and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

To increase the corrosion resistance of an iron substrate, conducting polymers were electrochemically synthesised from a solution containing 1,5-diaminonaphthalene and aniline. MIRFTIRS, AFM and electrochemical characterisation indicated the formation of a two layers composite polymer. The first layer, of poly(1,5-diaminonaphthalene) was compact, homogeneous, thin and adherent to the substrate and the top layer, of polyaniline, was thick and fibrous. [ABSTRACT FROM AUTHOR]

Abstract: A comprehensive study about the molecular and electronic properties of the different forms of polyaniline has been developed using quantum mechanical calculations. Initially the performance of different ab initio and DFT quantum mechanical methods has been evaluated by comparing the results provided for small model compounds containing two repeating units. After this, calculations on the emeraldine base, leucoemeraldine base, pernigraniline base and emeraldine salt (monocationic and dicationic) forms of oligoanilines with n repeating units, where n ranged from 5 to 13, have been performed using the BH&H/6-31G(d) method, which was found to be a very suitable theoretical procedure. Interestingly, calculations indicate that the distribution in blocks of the repeating units containing amine and imine nitrogen is largely preferred for the emeraldine base form. On the other hand, the molecular structure and band gap of the emeraldine base, leucoemeraldine base and pernigraniline base forms have been rationalized according to their differences in the conjugation of the C6H4 rings. Calculations on cationic oligoanilines indicate that, when the emeraldine salt form presents a doublet electronic state, the positive charge and the spin density are located in the middle of the chain extending through five consecutive repeating units. [Copyright &y& Elsevier]