Details

Autor(en) / Beteiligte

• Sumpter, Bobby G
• Kumar, Pradeep
• Mehta, Adosh
• Barnes, Michael D
• Shelton, William A
• Harrison, Robert J

Titel

Computational Study of the Structure, Dynamics, and Photophysical Properties of Conjugated Polymers and Oligomers under Nanoscale Confinement

Ist Teil von

• The journal of physical chemistry. B, 2005-04, Vol.109 (16), p.7671-7685

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2005

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Computational simulations were used to investigate the dynamics and resulting structures of several para-phenylenevinylene (PPV) based polymers and oligomers (PPV, 2-methoxy-5-(2‘-ethyl-hexyloxy)-p-phenylenevinylene → MEH−PPV and 2,5,2‘,5‘-tetrahexyloxy-7,8‘-dicyano-p-phenylenevinylene → CN−PPV). The results show how the morphology and structure are controlled to a large extent by the nature of the solute−solvent interactions in the initial solution-phase preparation. Secondary structural organization is induced by using the solution-phase structures to generate solvent-free single molecule nanoparticles. Isolation of these single molecule nanostructures from microdroplets of dilute solution results in the formation of electrostatically oriented nanostructures at a glass surface. Our structural modeling suggests that these oriented nanostructures consist of folded PPV conjugated segments with folds occurring at tetrahedral defects (sp3 C−C bonds) within the polymer chain. This picture is supported by detailed experimental fluorescence and scanning probe microscopy studies. We also present results from a fully quantum theoretical treatment of these systems which support the general conclusion of structure-mediated photophysical properties.