October 2023 – Group photo
(left to right) Dr. Ajay Jayaprakash, Tim Cooper, Anna Wright, YLW, Chenyang Wu
May 2023 – I want to share the little Python notebook for solving simple Hückel molecular orbital (HMO) of π-conjugated hydrocarbons. The script can generate the Hückel matrix from a molecular SMILES string and the eigen problem is then solved numerically or symbolically. The former approach is recommended as the symbolic solution in terms of α (Coulomb integrals) and β (resonance integrals) can look quite daunting. The script was prepared when analyzing the electronic effect of thionation (DOI: 10.1039/D2CP05186A); see also the blog post for more discussion.
April 2023 – YLW welcomes Dr. Jayaprakash Ajay (PhD at IISER Thiruvananthapuram with Prof. Gokulnath Sabapathi) and Tim Cooper (MSc Cardiff and previously at CatSci) on board. They will be looking into the non-covalent control of triplet chromophores.
April 2023 – Since we started dealing with more analytical or data-heavy projects, I decided to share some python scripts here (check the Python Notebook tab). They can be executed online using Google’s cloud computing resources (Google Colab). The initial releases are some short scripts for fitting the kinetic data or simulating the product ratio of competing reactions. More to come, stay tuned!
December 2022 – We are so happy to see our first computational paper (DOI: 10.1039/D2CP05186A) appeared on the welcoming PCCP! We show that the enhanced electron affinity of heavy-atom substituted (‘doped’) organic molecules can be (generally) understood by considering the weaker antibonding interaction between carbon and heavy elements, leading to lower LUMO levels overall. Electronegativity, despite the implication of this term, is not a suitable parameter to gauge the effect of heavy elements on electron affinity.
Being an embarrassed author, I must further point out that our finding is analogous to what was disclosed by Prof. Fonseca Guerra in the context of the hydrogen-bond donor capability of chalcogenoamides. The origin of the trend of selenoamides > thioamides > carboxamides can be traced to the degree of the positively charged N-H group (the h-bond donor), caused by the varying antibonding interactions between carbon and chalcogens.
September 2022 – Group photo
(left to right) YLW, Dr. Andrey Berezin, Chenyang Wu, Anna Wright.
April 2022 – EPSRC New Investigator grant approved! Our exploration of triplet photo-processes by covalent and supramolecular approaches continues.
January 2022 – YLW was recognised as a Fellow of the Higher Education Academy (FHEA) by the Higher Education Academy. Does that mean I am a qualified educator? Probably far from one. I am still figuring out how to be an effective one.
October 2021 – YLW welcomes Chenyang Wu to join the group. Developing of bond-forming reactions with extraordinary efficiency and selectivity provides powerful tools for chemical modification. Chenyang will be expanding the scope of and enhancing the reactivity of a ‘bioorthogonal’ thiazoline-forming reaction. This project is joint by a long-time friend and collaborator Dr. Y.-H. Tsai at Shenzhen Bay Laboratory.
September 2021 – Anna’s first paper ‘Triplet-Forming Thionated Donor–Acceptor Chromophores for Electrochemically Amphoteric Photosensitization’ was published on EurJOC (DOI: 10.1002/ejoc.202100793). We demonstrated that triplet-state formation from thiocarbonyls derivatives is independent of the donor−acceptor interactions. Therefore, these electrochemically active thionated chromophores can be utilized as amphoteric, heavy-atom-free photoredox catalysts that display comparable catalytic activities to common inorganic photosensitizers.
October 2020 – As the school partially reopens to provide a hybrid model of education this autumn, I guess this is what I will be wearing in the next couple of months.
April 2020 – It was a great pleasure to write about nucleobase self-assembly (DOI: 10.1002/open.201900363) with David González-Rodríguez @DGRlab, whose research inspired my work on G-quadruplex systems in the Wasielewski group. Thanks David and Anselmo.
March 2020 – In light of the current circumstances of COVID-19, we decided to temporarily shut down the lab and work remotely from home. (18 March 2020)
December 2019 – Farewell to Samuel Clabaut (Erasmus), who visited shortly with us for 8 weeks from the École nationale de chimie physique et biologie de Paris (ENCPB).
October 2019 – YLW welcomes Anna Wright and Dmytro Abdulakh to join the group. In her EPSRC funded Ph.D. project, Anna will design and study novel triplet photosensitizers that are free from heavy elements. Dmytro will be elucidating the crystal packing of aliphatic chains in porous framework structures in his MChem project.
June-July 2019 – After the first semester in Cardiff, Yi-Lin enjoyed the break by presenting in four conferences at ETH Zurich, Cardiff University, University of Liverpool, and RSC Burlington House. It was great to interact with the scientific giants, interact with researchers in various fields, and reunite with old friends. Thank you, François.
May 2019 – Yi-Lin gave his first academic seminar at the 18th Cardiff Chemistry Conference on Energised Molecular Self-assemblies.
February 2019 – YLW welcomes Abigail Gill to join the group. In her B.Sc. final year project, Abi is going to explore organic room-temperature phosphorophores enabled by supramolecular interactions.
May 2018 – Heterogeneous Super-reductant. Radical anion excited states can provide remarkably negative reducing potentials for carrying out a variety of difficult reductions. Collaborating with the Farha group, we built this capability into a MOF structure that preserves the ability of naphthalene diimide radical anion excited states to reduce dichloromethane at a potential near –2.1 V vs. SCE (DOI: 10.1021/acs.chemmater.8b00720). This work was the most read article of Chem. Mater. in April.
February 2018 – Nonplanar building blocks make better organic frameworks. Stacking of layered, two-dimensional metal- or covalent organic frameworks (MOFs and COFs) has provided a wide range of porous and crystalline materials with interesting magnetic, optoelectronic, and catalytic properties. The eclipsed, face-to-face arrangement between molecular building blocks is usually believed to maximize the dispersive interaction for self-association and thus planar polycyclic aromatic hydrocarbons are often exploited in the design of new functional 2D organic frameworks. Using the bio-inspired G-quadruplex organic framework as a platform, we elucidated the intricate balance between molecular non-planarity and pi-stacking interaction in determining the crystallinity of 2D frameworks.
January 2017 – DNA nucleobase to form crystalline porous organic framewroks. Continuing our work of G-quadruplex-driven self-assembly, we found that the same strategy can be used to guide the formation of highly crystalline organic frameworks consisted of segregated donor/acceptor chromophore pi-stacks. The materials display, in addition to high porosity, facile carrier generation and mobility, and can be applied as the cathode material in lithium-ion batteries. The joint force of scientists from three departments (Hupp/Farha @ Chem., Snurr @ Chem. Eng. and Hersam @ Mat Sci.) made this work possible. Thanks, everyone!
January 2016 – Singlet fission in multi-crystalline diketopyrrolopyrrole (DPP) derivatives observed. The nice work of Pat reports the one of the first observation and thorough study of singlet fission processes in DPP materials, a common class of industrial pigments. This work opens a new direction for SF study (DOI: 10.1021/acs.jpcb.5b10565).
March 2015 – Photo-induced charge transfer in G-quadruplexes continues to fascinate the JACS readers. After our first G-quadruplex paper in 2013 (DOI: 10.1021/ja407648d), photoinduced charge transfer in self-assembled, monodispersed G-quadruplex of a donor-acceptor triad was highlighted again in JACS Spotlight (DOI:10.1021/jacs.5b02864 , and DOI:10.1021/ja4093727 for the 2013 paper)! The combined transient absorption, stimulated Raman, and electron paramagnetic spectroscopies suggested the hole delocalization in the H-bonded cyclic guanine moieties (DOI: 10.1021/jacs.5b00977).