Loading…
Supplementary Information Files for Conformational dependence of triplet energies in rotationally‐hindered N‐ and S‐heterocyclic dimers: new design and measurement rules for high triplet energy OLED host materials
Supplementary Information Files for Conformational dependence of triplet energies in rotationally‐hindered N‐ and S‐heterocyclic dimers: new design and measurement rules for high triplet energy OLED host materialsA series of four heterocyclic dimers has been synthesized, with twisted geometries impo...
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Data Data |
| Published: |
2021
|
| Subjects: | |
| Online Access: | https://dx.doi.org/10.17028/rd.lboro.15385596.v1 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1818166444579356672 |
|---|---|
| author | Iain Wright Andrew Danos Stephanie Montanaro Andrei S. Batsanov Andrew P Monkman Martin R. Bryce |
| author_facet | Iain Wright Andrew Danos Stephanie Montanaro Andrei S. Batsanov Andrew P Monkman Martin R. Bryce |
| author_sort | Iain Wright (3281406) |
| collection | Figshare |
| description | Supplementary Information Files for Conformational dependence of triplet energies in rotationally‐hindered N‐ and S‐heterocyclic dimers: new design and measurement rules for high triplet energy OLED host materialsA series of four heterocyclic dimers has been synthesized, with twisted geometries imposed across the central linking bond by ortho‐alkoxy chains. These include two isomeric bicarbazoles, a bis(dibenzothiophene‐S,S‐dioxide) and a bis(thioxanthene‐S,S‐dioxide). Spectroscopic and electrochemical methods, supported by density functional theory, have given detailed insights into how para‐ vs. meta‐ vs. broken conjugation, and electron‐rich vs. electron‐poor heterocycles impact the HOMO‐LUMO gap and singlet and triplet energies. Crucially for applications as OLED hosts, the triplet energy (ET) of these molecules was found to vary significantly between dilute polymer films and neat films, related to conformational demands of the molecules in the solid state. One of the bicarbazole species shows a variation in ET of 0.24 eV in the different media – sufficiently large to “make‐or‐break” an OLED device – with similar discrepancies found between neat films and frozen solution measurements of other previously reported OLED hosts. From consolidated optical and optoelectronic investigations of different host/dopant combinations, we identify that only the lower ET values measured in neat films give a reliable indicator of host/guest compatibility. This work also provides new molecular design rules for obtaining very high ET materials and controlling their HOMO and LUMO energies. |
| format | Data Data |
| id | rr-article-15385596 |
| institution | Loughborough University |
| publishDate | 2021 |
| record_format | Figshare |
| spelling | rr-article-153855962021-03-10T00:00:00Z Supplementary Information Files for Conformational dependence of triplet energies in rotationally‐hindered N‐ and S‐heterocyclic dimers: new design and measurement rules for high triplet energy OLED host materials Iain Wright (3281406) Andrew Danos (1362450) Stephanie Montanaro (4235410) Andrei S. Batsanov (1519843) Andrew P Monkman (10143590) Martin R. Bryce (1448968) Other physical sciences not elsewhere classified Dihedral angle Triplet OLED Photophysics Heterocycles Applied Physics Supplementary Information Files for Conformational dependence of triplet energies in rotationally‐hindered N‐ and S‐heterocyclic dimers: new design and measurement rules for high triplet energy OLED host materials<br>A series of four heterocyclic dimers has been synthesized, with twisted geometries imposed across the central linking bond by ortho‐alkoxy chains. These include two isomeric bicarbazoles, a bis(dibenzothiophene‐S,S‐dioxide) and a bis(thioxanthene‐S,S‐dioxide). Spectroscopic and electrochemical methods, supported by density functional theory, have given detailed insights into how para‐ vs. meta‐ vs. broken conjugation, and electron‐rich vs. electron‐poor heterocycles impact the HOMO‐LUMO gap and singlet and triplet energies. Crucially for applications as OLED hosts, the triplet energy (ET) of these molecules was found to vary significantly between dilute polymer films and neat films, related to conformational demands of the molecules in the solid state. One of the bicarbazole species shows a variation in ET of 0.24 eV in the different media – sufficiently large to “make‐or‐break” an OLED device – with similar discrepancies found between neat films and frozen solution measurements of other previously reported OLED hosts. From consolidated optical and optoelectronic investigations of different host/dopant combinations, we identify that only the lower ET values measured in neat films give a reliable indicator of host/guest compatibility. This work also provides new molecular design rules for obtaining very high ET materials and controlling their HOMO and LUMO energies.<br> 2021-03-10T00:00:00Z Dataset Dataset 10.17028/rd.lboro.15385596.v1 https://figshare.com/articles/dataset/Supplementary_Information_Files_for_Conformational_dependence_of_triplet_energies_in_rotationally_hindered_N_and_S_heterocyclic_dimers_new_design_and_measurement_rules_for_high_triplet_energy_OLED_host_materials/15385596 CC BY 4.0 |
| spellingShingle | Other physical sciences not elsewhere classified Dihedral angle Triplet OLED Photophysics Heterocycles Applied Physics Iain Wright Andrew Danos Stephanie Montanaro Andrei S. Batsanov Andrew P Monkman Martin R. Bryce Supplementary Information Files for Conformational dependence of triplet energies in rotationally‐hindered N‐ and S‐heterocyclic dimers: new design and measurement rules for high triplet energy OLED host materials |
| title | Supplementary Information Files for Conformational dependence of triplet energies in rotationally‐hindered N‐ and S‐heterocyclic dimers: new design and measurement rules for high triplet energy OLED host materials |
| title_full | Supplementary Information Files for Conformational dependence of triplet energies in rotationally‐hindered N‐ and S‐heterocyclic dimers: new design and measurement rules for high triplet energy OLED host materials |
| title_fullStr | Supplementary Information Files for Conformational dependence of triplet energies in rotationally‐hindered N‐ and S‐heterocyclic dimers: new design and measurement rules for high triplet energy OLED host materials |
| title_full_unstemmed | Supplementary Information Files for Conformational dependence of triplet energies in rotationally‐hindered N‐ and S‐heterocyclic dimers: new design and measurement rules for high triplet energy OLED host materials |
| title_short | Supplementary Information Files for Conformational dependence of triplet energies in rotationally‐hindered N‐ and S‐heterocyclic dimers: new design and measurement rules for high triplet energy OLED host materials |
| title_sort | supplementary information files for conformational dependence of triplet energies in rotationally‐hindered n‐ and s‐heterocyclic dimers: new design and measurement rules for high triplet energy oled host materials |
| topic | Other physical sciences not elsewhere classified Dihedral angle Triplet OLED Photophysics Heterocycles Applied Physics |
| url | https://dx.doi.org/10.17028/rd.lboro.15385596.v1 |