Influence of the substitution on the electronic properties of perylene-3,4:9,10- bis(dicarboximides): density functional theory study
Geometries of the substituted perylene-3,4:9,10-bis(dicarboximides) (PDI) and their radical anions have been optimized at the B3LYP/6-31G** level of theory. The adiabatic and vertical electron affinities have been computed at the B3LYP/6-31+G*//B3LYP/6-31G** level. Substitution of the PDI with COOCF...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Chemical Society of Ethiopia
2014-01-01
|
| Series: | Bulletin of the Chemical Society of Ethiopia |
| Subjects: | |
| Online Access: | http://www.ajol.info/index.php/bcse/article/view/100124 |