A joint theoretical and experimental study of phenylene-acetylene molecular wires

Details A joint theoretical and experimental study of phenylene-acetylene molecular wires A joint theoretical and experimental study of phenylene-acetylene molecular wires

2004-10-04

arxiv.org/abs/physics/0410014v1

Physics

Chemical Physics

Scientific paper

The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of Frank-Condon active nuclear normal modes and shown to compare well with experiment. Theoretical and experimental results for the optical absorption and emission spectra of these molecules indicate that the conjugation length can be significantly reduced by conformational rotations about the triple-bonded carbon links. This has serious implications on the electronic functionalities of polyphenylene-acetylene based molecular wires and their possible use as charge/energy conduits in nano-assemblies.

Affiliated with

Also associated with

No associations

Rating

A joint theoretical and experimental study of phenylene-acetylene molecular wires 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 A joint theoretical and experimental study of phenylene-acetylene molecular wires, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A joint theoretical and experimental study of phenylene-acetylene molecular wires will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-133341