A series of experiments to synthesize and purify the target Pechmann dyes compouds, which have been further characterized with NMR, HRMS and single crystal XRD. By selecting different end groups, the dyes can be adjusted with various bulky end groups to tuning their solubility or morphology features in solid states.
A series of fulvalene backbone based fuse ring dyes, Cibalacklot scaffold, was selected as the parent model. Comprehensive analysis based on computed aromaticity indices, including nucleus independent chemical shifts scans (NICS-XY) and NICS values at 1.7 Å (NICS(1.7)zz) plots of the anisotropy of the induced current density (AICD), the geometric harmonic oscillator model of aromaticity (HOMA), and the electronic aromatic fluctuation (FLU) and multicentre (MCI) indices, were performed. We extracted a revised and deepened theoretical analysis taking into account the excited state Hückel-aromatic, instead of Baird-aromatic, as well as diradical characters, with the aim to design new organic chromophores based on this scaffold in a rational way starting from qualitative theory.
A major delay has been caused by the COVID-19 pandemic since Mar 2020 and all through the period of the project, due to lockdowns and limited lab occupation after the reopening, hence the delay of getting experimental data and manuscript writing. Nevertheless, several papers related to the work in this project have been published in leading scientific journals, and several are currently under review or close to submission. The beneficiary couldn’t manage to attend any conference due to the COVID-19 pandemic. However part of the findings have also been presented by other members in the research group in other conferences. The beneficiary has also attended multiple online seminars/workshops and presented the findings in this project.
For commercialisation, the beneficiary has conducted close collaboration with Cambridge Photon Technology, a spin-off company of the university. The candidate has provided important technology advices to the company, which has helped them in securing several patents.
For public engagement, Cambridge University offers a wide range of public engagement and outreach opportunities which the applicant will participate in. The department is very conscious of its role in communicating the importance and excitement of contemporary chemistry and its cognate disciplines to young people and the general public. The applicant will participate in the Cambridge Science Festival (CSF) which is a two-week celebration of science specifically designed to bring cutting edge research to the general public. During the festival, department organized Chemistry Open Day (COD) is an ever-popular activity that open the door for scientists aged from five to 95 to try hands-on activities that explore the fascination of chemistry. In addition to this, communication and public engagement will be conducted where possible by articles in the popular press, radio/television/podcast programmes, etc. For this purpose the University has a dedicated press office to publicise research work at the University. The work of the host team has been cited in the popular press on several occasions. Although this was cancelled in 2020 and the work was not presented in 2021, the beneficiary will seek the chance to join this event in 2022.
