| Journal: | Quimica nova |
| Database: | PERIÓDICA |
| System number: | 000313151 |
| ISSN: | 0100-4042 |
| Authors: | Pires, Jose Maria1 Jorge, Francisco Elias Machado, Luiz Carlos2 Marins, Antonio Augusto Lopes |
| Institutions: | 1Universidade Federal do Espirito Santo, Departamento de Fisica, Vitoria, Espirito Santo. Brasil 2Universidade Federal do Espirito Santo, Departamento de Quimica, Vitoria, Espirito Santo. Brasil |
| Year: | 2006 |
| Season: | Sep |
| Volumen: | 29 |
| Number: | 5 |
| Pages: | 977-982 |
| Country: | Brasil |
| Language: | Portugués |
| Document type: | Artículo |
| Approach: | Experimental, aplicado |
| English 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 |
| Disciplines: | Química |
| Keyword: | Química de polímeros, Modelado molecular, Polímeros, Difenil-4-amina sulfonato de sodio, Dopantes, Películas conductoras, Solvent effect |
| Keyword: | Chemistry, Polymer chemistry, Molecular modelling, Polymers, Diphenyl-4-amine sodium sulphonate, Dopants, Conductive films |
| Full text: | Texto completo (Ver HTML) |
