Author(s): Pires José Maria | Jorge Francisco Elias | Machado Luiz Carlos | Marins Antonio Augusto Lopes
Journal: Química Nova
ISSN 0100-4042
Volume: 29;
Issue: 5;
Start page: 977;
Date: 2006;
Original page
Keywords: molecular modeling | polymers | solvent effect
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.
Journal: Química Nova
ISSN 0100-4042
Volume: 29;
Issue: 5;
Start page: 977;
Date: 2006;
Original page
Keywords: molecular modeling | polymers | solvent effect
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.
