Pi-stacking in charged thiophene oligomers

Details Pi-stacking in charged thiophene oligomers Pi-stacking in charged thiophene oligomers

2004-09-13

arxiv.org/abs/cond-mat/0409328v1

Physics

Condensed Matter

Materials Science

17 pages, 6 figures. Accepted for publication in the Journal of Physical Chemistry B

Scientific paper

The pi-stacking of oxidized thiophene oligomers is investigated using ab-initio quantum chemistry methods. Dimers of singly-charged oligothiophenes are found to be unstable in the gas phase, but can be stabilized as bound dications in the singlet state by a polarizable solvent such as acetonitrile. Our calculations provide a detailed description of the mechanisms and the energetics involved in the dimerization phenomenon, and highlight the role and importance of the environment in the stabilization of the stacks. The need for accurate treatments of electronic correlations and of solvation effects for a realistic description of these materials is underscored.

Affiliated with

Also associated with

No associations

Rating

Pi-stacking in charged thiophene oligomers does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Pi-stacking in charged thiophene oligomers, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Pi-stacking in charged thiophene oligomers will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-530600