Multielectron photoredox catalysts based on charge accumulation in conjugated macrocycles
Lead Research Organisation:
Imperial College London
Department Name: Chemistry
Abstract
The proposal will develop new types of conjugated macrocycles for multielectron photoredox catalysis. The macrocycles are designed to overcome the current challenges of accumulation and transfer of multiple charges by switching between different aromatic states, extending the scope of photoredox catalysis from single- to multielectron transfer reactions and opening up exciting new avenues for solar fuel production and organic synthesis. The research team of Dr Florian Glöcklhofer, Dr Felix Plasser and Prof Martin Heeney bring complementary expertise to develop molecules and materials with previously unattained properties.
Publications
Aniés F
(2023)
A comparison of para , meta , and ortho -carborane centred non-fullerene acceptors for organic solar cells
in Journal of Materials Chemistry C
Bennett T
(2023)
Functionalisation of conjugated macrocycles with type I and II concealed antiaromaticity via cross-coupling reactions
in Molecular Systems Design & Engineering
Do Casal MT
(2023)
Classification of doubly excited molecular electronic states.
in Chemical science
Eder S
(2022)
Squarephaneic Tetraanhydride: A Conjugated Square-Shaped Cyclophane for the Synthesis of Porous Organic Materials.
in Angewandte Chemie (International ed. in English)
Eder S
(2022)
Squarephaneic Tetraanhydride: A Conjugated Square-Shaped Cyclophane for the Synthesis of Porous Organic Materials**
in Angewandte Chemie
He Q
(2022)
Development of non-fullerene electron acceptors for efficient organic photovoltaics
in SN Applied Sciences
He Q
(2023)
p-Type Conjugated Polymers Containing Electron-Deficient Pentacyclic Azepinedione
in Macromolecules
Hu X
(2023)
Remarkable Isomer Effect on the Performance of Fully Non-Fused Non-Fullerene Acceptors in Near-Infrared Organic Photodetectors
in Advanced Optical Materials
Hu X
(2023)
N-type polymer semiconductors incorporating heteroannulated benzothiadiazole
in Polymer Chemistry
| Description | Methods have been developed to allow for the synthesis of molecular systems in which the key properties can be readily tuned. Tuning is important to develop catalytic materials which can be tuned for certain applications - for example carbon dioixde reduction. |
| Exploitation Route | The basic materials have been prepared and their fundamental properties investigated. They now need to be tested in photocatalytic applications. This is a proof of concept grant, so required follow-on funding for further investigation. |
| Sectors | Chemicals,Energy |
| Title | Computational Research Data underlying the manuscript "Squarephaneic Tetraanhydride: A Conjugated Square-Shaped Cyclophane for the Synthesis of Porous Organic Materials" |
| Description | Computational Research Data underlying the manuscript "Squarephaneic Tetraanhydride: A Conjugated Square-Shaped Cyclophane for the Synthesis of Porous Organic Materials" by Simon Eder, Daisy B. Thornton, Bowen Ding, Darlene Sammut, Andrew J. P. White, Felix Plasser, Ifan E. L. Stephens, Martin Heeney, Stefano Mezzavilla, and Florian Glöcklhofer. Content (names of files and folders are given in bold face) Computations were performed on SqTA, SqTI-Bu, SqTI-Ph, SqNa - as described in the text. The folder for each molecule contains subfolders for the individual electronic states: OPT_neut: neutral singlet state OPT_T1: neutral triplet state OPT_1M: charged state (1-) OPT_2M: charged state (2-) etc. VIST: files for VIST analysis. Each optimisation folder contains the following: qchem.[in/out]: Q-Chem input/output for geometry optimisation final.xyz: optimised geometry Freq/qchem[.in,.out]: Q-Chem input/output files for vibrational frequency analysis SOLV/qchem[.in,.out]: Q-Chem input/output files for solvated calculation used to determine redox potentials tNICS/gaussian[.com,.log]: Gaussian input/output files for NICS computation underlying the VIST plots |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | https://repository.lboro.ac.uk/articles/dataset/Computational_Research_Data_underlying_the_manuscrip... |
| Title | Computational Research Data underlying the manuscript "Squarephaneic Tetraanhydride: A Conjugated Square-Shaped Cyclophane for the Synthesis of Porous Organic Materials" |
| Description | Computational Research Data underlying the manuscript "Squarephaneic Tetraanhydride: A Conjugated Square-Shaped Cyclophane for the Synthesis of Porous Organic Materials" by Simon Eder, Daisy B. Thornton, Bowen Ding, Darlene Sammut, Andrew J. P. White, Felix Plasser, Ifan E. L. Stephens, Martin Heeney, Stefano Mezzavilla, and Florian Glöcklhofer. Content (names of files and folders are given in bold face) Computations were performed on SqTA, SqTI-Bu, SqTI-Ph, SqNa - as described in the text. The folder for each molecule contains subfolders for the individual electronic states: OPT_neut: neutral singlet state OPT_T1: neutral triplet state OPT_1M: charged state (1-) OPT_2M: charged state (2-) etc. VIST: files for VIST analysis. Each optimisation folder contains the following: qchem.[in/out]: Q-Chem input/output for geometry optimisation final.xyz: optimised geometry Freq/qchem[.in,.out]: Q-Chem input/output files for vibrational frequency analysis SOLV/qchem[.in,.out]: Q-Chem input/output files for solvated calculation used to determine redox potentials tNICS/gaussian[.com,.log]: Gaussian input/output files for NICS computation underlying the VIST plots |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | https://repository.lboro.ac.uk/articles/dataset/Computational_Research_Data_underlying_the_manuscrip... |
| Description | Jang Wook Choi |
| Organisation | Seoul National University |
| Country | Korea, Republic of |
| Sector | Academic/University |
| PI Contribution | Testing of performance of new macrocycles in battery application |
| Collaborator Contribution | Battery testing and characterisation |
| Impact | Papers in preparation. Multi-discplinary. Chemistry and physics |
| Start Year | 2021 |