Excited-state semiempirical calculations of excimer interactions in model poly(acenaphthalene) diads are presented. In contrast to previous ground-state molecular modelling, significant excimer interaction was detected in both of the stereoisomers investigated. For the threo-disyndiotactic diad the excimer emission maximum is expected to be bathochromically shifted by approximately 6599 cm-1 from the monomer emission. The shift for the threo-diisotactic diad was calculated to be 5132 cm-1. It is concluded that nearest-neighbour excimer interactions should contribute to the complexity of poly(acenaphthalene) photophysics.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry