Abstract
Density functional theory methods were used to study the electronic and structural properties of the ground and excited states of polydiacetylene. Geometric optimization was performed for acetylenic (PDA) and butatrienic (PBT) structures which hold the polydiacetylene chains. The relative stability and potential energy curves along the structural transitions between the PDA and PBT revealed that PDA was more stable as compared to PBT.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 9130-9141 |
| Number of pages | 12 |
| Journal | Journal of Chemical Physics |
| Volume | 114 |
| Issue number | 20 |
| DOIs | |
| State | Published - May 22 2001 |
| Externally published | Yes |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry