Structure and properties of diphenyl-4-amine sodium sulphonate: a dopant of conductive films

Química Nova

Marins, Antonio Augusto Lopes¹  Pires, José Maria¹  Jorge, Francisco Elias¹  Machado, Luiz Carlos¹  Universidade Federal Espírito Santo, Vitória, Brasil¹ 

关键词: molecular modeling;    polymers;    solvent effect.;   

DOI  :  10.1590/S0100-40422006000500017

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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】

Unknown