Estrutura e propriedades da difenil-4-amina sulfonato de sódio: um dopante de filmes condutores

Química Nova

José Maria Pires²  Francisco Elias Jorge²  Luiz Carlos Machado²  Antonio Augusto Lopes Marins¹ 

[1],Universidade Federal Espírito Santo Departamento de Física Vitória ES ,Brasil

关键词: molecular modeling;    polymers;    solvent effect;   

DOI  :  10.1590/S0100-40422006000500017

来源: SciELO

【 摘 要 】

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.

【 授权许可】

CC BY-NC   
 All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License