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Title: Estrutura e propriedades da difenil-4-amina sulfonato de sódio : um dopante de filmes condutores
metadata.dcterms.alternative: Structure and properties of diphenyl-4-amine sodium sulphonate : a dopant of conductive films
metadata.dcterms.creator: Pires, José Maria
Jorge, Francisco Elias
Machado, Luiz Carlos
Marins, Antonio Augusto Lopes
metadata.dcterms.subject: Polímeros;Molecular modeling;Polymers;Solvent effect
metadata.dcterms.issued: Sep-2006
metadata.dcterms.abstract: This work contains the theoretical simulation of the conformation of diphenyl-4-amine sodium sulphonate (DASNa) and correlates its geometry with conductivity, showing that the conductivity increases as the molecule becomes more planar. The solvent effect was also evaluated, using water and dimethylsulfoxide. Some properties, such as bond distance, vibration al frequency and effective charge were calculated. The utilization of diphenyl-4-amine sodium sulphonate (DASNa) as dopant of aniline was investigated in view of the HOMO-LUMO energy gap.
ISSN: 0100-4042
Appears in Collections:DFIS - Artigos publicados em periódicos
DQUI - Artigos publicados em periódicos

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