Next Wednesday, 29 September 2021, Felix will host a discussion session for the quantum bio-inorganic chemistry society together with Ilaria Ciofini and Sebastian Mai.
Topic: Classification and Analysis of Excited-state Wavefunctions in Transition Metal Complexes
This discussion will cover formal aspects – what do we even mean by excited-state character and is it physically observable – along with more practical aspects of how to characterise states effectively.
Let me know if you have an questions you would like us to discuss.
The new Q-Chem 5 paper just appeared in J. Chem. Phys.: Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. Take a look to learn about all the available methods.
A recent study, led by Benjamin Buckley and Felipe Iza from Loughborough University, presents an innovative use of carbon dioxide. Using a plasma, carbon dioxide is turned into a source of atomic oxygen, which is used as a waste-free oxidant for the oxidation of alkenes to epoxides. The study, a collaborative work between engineering, synthesis and computation, just appeared in Chemical Science: Oxygen Harvesting from Carbon Dioxide: Simultaneous Epoxidation and CO Formation.
A new preprint is available, Patrick’s first manuscript as first author: The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push-pull chromophores.
Well done, Patrick!
Dylan has finished his MChem project entitled “Visualisation of Aromaticity and Antiaromaticity via the Computation of the Chemical Shielding on Multi-Dimensional Grids.” You can find his report here. The purpose of his project was to develop a convenient method for computing shielding tensors on a grid around a molecule. The developed code is available via github.
Below, an analysis of biphenylene is shown in the singlet (a) and triplet (b) state. For the singlet this representation highlights the aromaticity (red) of the benzene rings whereas the central 4-membered ring is found to be antiaromatic (blue). In the triplet (b), the whole molecule is found to be aromatic (red) according to Baird’s rule.
An analysis of norcorrole using either its doubly protonated form (a) or a nickel complex (b) highlights the antiaromaticity at the centre of this molecule whereas an aromatic pathway is found at the perimeter (see also [P. B. Karadakov, Org. Lett. 2020, 22, 8676]).
A recent study led by Zoltan Szakacs and Eric Vauthey from the University of Geneva explores excited-state symmetry breaking in donor-acceptor-donor systems. The associated paper just appeared in PCCP: Excited-state symmetry breaking in 9,10-dicyanoanthracene-based quadrupolar molecules: the effect of donor-acceptor branch length
The main idea behind this work is to use symmetry-selection rules and the associated forbidden transitions to probe how inversion symmetry is broken during the photodynamics. See [JPCL 2021, 12, 4067] for an initial discussion of the idea.
Today Felix is giving a talk at the Computational PhotoChemistry Online Meeting 2021: Tuning photophysical properties via excited-state aromaticity
The talk discusses the effects of aromaticity on excited-state energies and other properties. Strategies for quantifying and visualising aromaticity are shown as well.
Three recent papers are discussed:
- A method for the visualisation of chemical shielding tensors (VIST) [EJOC 2021, 17, 2529]
- Excited-state aromaticity in biphenylene derivatives [Chemistry 2021, 3, 532]
- Properties of formally antiaromatic macrocycles [Org. Chem. Front. 2021, in print]
You can download the slides here:
Version 7.0.2 of the Columbus ab-initio electronic structure package is available.
New features of Columbus 7.0.2:
- Interface to OpenMolcas
- Full nonadiabatic coupling vectors for OpenMolcas
- Fix for transmo.x
The distribution is available via the usual download webpage. For new users, please register via the Columbus homepage.
We will host this year’s OpenMolcas developers’ e-meeting, taking place from 29 June to 2 July 2021. You can find more information here.