title: Color Fine-Tuning of Optical Materials Through Rational Design.
abstract: We report on the feasibility for color fine-tuning of optical materials using rational design principles based on chemical reasoning. For this purpose, a modular framework for the construction of symmetrical cap-linker-cap compounds, using triarylamine caps and oligothiophene linkers, is applied. The chosen structural scaffolds are heavily used in recent industrial applications and provide five possibilities for altering their electronic and steric properties: electron donor/acceptor groups, planarization/deplanarization, and modulation of the π-conjugation length. Permutation of the used building blocks leads to a set of 54 different molecules, out of which 32 are synthesized and characterized in solution as well as in example fabricated OLED devices. This setup allows for color fine-tuning in the range of 412 nm to 540 nm with typical steps of 4 nm. In addition, to further benefit from the large experimental data set the spectroscopic results are used to benchmark quantum chemical computations, which show excellent agreement thus highlighting the potential of these calculations to guide future syntheses.
authors.affiliation: Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt 9, 1060, Vienna, Austria.
authors.forename: Brigitte
authors.identifier: http://orcid.org/0000-0003-4400-9827
authors.initials: B
authors.lastname: Holzer
authors.affiliation: Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt 9, 1060, Vienna, Austria.|Department of Electrical Engineering, Columbia University, 500 W. 120th St., Mudd 1310, New York, NY, 10027, USA.
authors.forename: Johannes
authors.identifier: http://orcid.org/0000-0002-6397-4254
authors.initials: J
authors.lastname: Bintinger
authors.affiliation: Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt 9, 1060, Vienna, Austria.
authors.forename: Daniel
authors.initials: D
authors.lastname: Lumpi
authors.affiliation: Department of Electrical Engineering, Columbia University, 500 W. 120th St., Mudd 1310, New York, NY, 10027, USA.
authors.forename: Christopher
authors.initials: C
authors.lastname: Choi
authors.affiliation: Department of Electrical Engineering, Columbia University, 500 W. 120th St., Mudd 1310, New York, NY, 10027, USA.
authors.forename: Youngwan
authors.initials: Y
authors.lastname: Kim
authors.affiliation: Institute of Chemical Technologies and Analytics, Vienna University of Technology, Getreidemarkt 9, 1060, Vienna, Austria.
authors.forename: Berthold
authors.identifier: http://orcid.org/0000-0002-0087-474X
authors.initials: B
authors.lastname: Stöger
authors.affiliation: Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt 9, 1060, Vienna, Austria.
authors.forename: Christian
authors.initials: C
authors.lastname: Hametner
authors.affiliation: Institute of Chemical Technologies and Analytics, Vienna University of Technology, Getreidemarkt 9, 1060, Vienna, Austria.
authors.forename: Martina
authors.identifier: http://orcid.org/0000-0002-8060-7851
authors.initials: M
authors.lastname: Marchetti-Deschmann
authors.affiliation: Institute for Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090, Vienna, Austria.
authors.forename: Felix
authors.identifier: http://orcid.org/0000-0003-0751-148X
authors.initials: F
authors.lastname: Plasser
authors.affiliation: Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt 9, 1060, Vienna, Austria.
authors.forename: Ernst
authors.identifier: http://orcid.org/0000-0003-0715-5374
authors.initials: E
authors.lastname: Horkel
authors.affiliation: Department of Electrical Engineering, Columbia University, 500 W. 120th St., Mudd 1310, New York, NY, 10027, USA.
authors.forename: Ioannis
authors.identifier: http://orcid.org/0000-0001-7417-1759
authors.initials: I
authors.lastname: Kymissis
authors.affiliation: Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt 9, 1060, Vienna, Austria.
authors.forename: Johannes
authors.initials: J
authors.lastname: Fröhlich
keywords: OLEDS; computational guided synthesis; fluorescent compounds; modified triarylamines; structure-property relationships