If you don't see your institution, add your dataset to the main dataverse named "RepOD".
Select the dataverse to which you want to add the new dataset:
You need to Sign In/Sign Up to add a dataset.
Share this dataset on your favorite social media networks.
Jaroch, Tomasz; Maranda-Niedbała, Agnieszka; Guńka, Piotr A.; Gańczarczyk, Roman M.; Rybakiewicz-Sekita, Renata; Gwiazda, Martyna; Sadocha, Anna; Cyrański, Michał K.; Luboradzki, Roman; Proń, Adam; Nowakowski, Robert, 2025, "Data for "Effect of positional isomerism and alkyl substituent length on 2D and 3D supramolecular organizations of alkylthienyl-benzothiadiazole-alkylthienyl DAD semiconductors"", https://doi.org/10.18150/J5PNRT, RepOD, V1
Learn about Data Citation Standards.
Donor-acceptor-donor semiconductors consisting of central benzothiadiazole unit disubstituted with alkylthienyl groups of different lengths (alkyl = hexyl or octyl) were investigated. Isomerism had little effect on their spectroscopic and electrochemical properties. In nonpolar solvents (toluene), they showed photoluminescence quantum yields (PLQY) exceeding 90%. They could be electrochemically reversibly reduced and irreversibly oxidized, exhibiting electrochemical band gaps, Egel, in the range 2.62 - 2.65 eV. The experimental data were supported by DFT calculations. Complementary structural studies, involving scanning tunneling microscopy and X-ray diffraction, revealed, however, the effect of isomerism and alkyl chain length on their 3D and 2D organizations. 2D organizations of monolayers deposited on HOPG showed structural similarity to the flat layers found in 3D single crystals. However, a more complex dependence of the alkyl substituents length on 2D organizations was found compared to 3D ones. Structural dimerization of molecules within a layer was another feature, revealing the important role of chalcogen interactions between the benzothiadiazole groups of neighboring molecules, which forced their opposite orientation. Quantitative differences between the unit cell parameters of 2D and 3D order had two origins: i) interactions of C-H∙∙∙π type between π-stacked layers in the single crystal, and ii) an effect of the substrate (HOPG).
Raw diffraction data were deposited at Zenodo https://zenodo.org/records/15655614.
benzothiadiazole derivatives, DAD organic semiconductors, scanning tunneling microscopy, self-assembly, crystal packing, supramolecular organization
Effect of positional isomerism and alkyl substituent length on 2D and 3D supramolecular organizations of alkylthienyl-benzothiadiazole-alkylthienyl DAD semiconductors, Tomasz Jaroch,* Agnieszka Maranda-Niedbała, Piotr A. Guńka, Roman Gańczarczyk, Renata Rybakiewicz-Sekita, Martyna Gwiazda, Anna Sadocha, Michał K. Cyrański, Roman Luboradzki , Adam Proń, Robert Nowakowski*, Applied Surface Science 720 (2026) 165141 https://doi.org/10.1016/j.apsusc.2025.165141 doi: 10.1016/j.apsusc.2025.165141
CC0 Creative Commons Zero 1.0
Please select a file or files to be deleted.
The file(s) will be deleted after you click on the Delete button.
Files will not be removed from previously published versions of the dataset.
Please select a file or files to be edited.
For selected file(s) set a license to
Please select a file or files to be downloaded.
Please select a file or files for access request.
Please select restricted file(s) to be unrestricted.
You need to Log In/Sign Up to request access to this file.
Please confirm and/or complete the information needed below in order to continue.
Asterisks indicate required fields
Access to file(s) subject to additional consent under following conditions:
The restricted file(s) selected may not be downloaded because you have not been granted access.
Click Continue to download the files you have access to download.
Are you sure you want to delete this dataset and all of its files? You cannot undelete this dataset.
Are you sure you want to lift the embargo?
Once you lift the embargo, you will not be able to set it again.
Are you sure you want to delete this draft version? Files will be reverted to the most recently published version. You cannot undelete this draft.
Use a Private URL to allow those without Dataverse accounts to access your dataset. For more information about the Private URL feature, please refer to the User Guide.
Private URL has not been created.
Are you sure you want to disable the Private URL? If you have shared the Private URL with others they will no longer be able to use it to access your dataset.
You will not be able to make changes to this dataset while it is in review.
This dataset cannot be published until Institute of Physical Chemistry PAS is published. Would you like to publish both right now?
Once you publish this dataset it must remain published.
Are you sure you want to republish this dataset?
Select if this is a minor or major version update.
This dataset cannot be published until Institute of Physical Chemistry PAS is published by its administrator.
This dataset cannot be published until Institute of Physical Chemistry PAS and RepOD are published.
Are you sure you want to deaccession? The selected version(s) will no longer be viewable by the public.
Contact person for this dataset, having substantive knowledge of the data
Please fill this out to prove you are not a robot.
