Ab initio calculations on pi-stacked thiophene dimer, trimer, and tetramer : structure, interaction energy, cooperative effects, and intermolecular electronic parameters
Pi-stacked complexes formed by two, three, and four thiophene rings have been investigated using abinitio quantum mechanical calculations. The relative orientation between the rings was investigated for each complex by exploring the corresponding potential energy surface at the MP2/6-31+G(d,p) level...
| Publié dans: | Journal of computational chemistry. - 1984. - 29(2008), 1 vom: 15. Jan., Seite 69-78 |
|---|---|
| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article |
| Langue: | English |
| Publié: |
2008
|
| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article Research Support, Non-U.S. Gov't Polymers Thiophenes |