Our new paper Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion, led by Mariana do Casal and Mario Barbatti from Aix Marseille University, just appeared in PCCP. This work highlights how double excitation character can support internal conversion. Wavefunction analysis using TheoDORE sheds light into the wavefunctions involved.
Our new paper “Impact of Varying the Phenylboronic Acid Position in Macrocyclic Eu(III) Complexes on the Recognition of Adenosine Monophosphate“, led by S. E. Bodman and S. J. Butler from Loughborough, just appeared in Organic Chemistry Frontiers. The paper is the second in a series studying the anion sensing properties of Eu(III) complexes with phenylboronic acids.
Aside from reporting the synthesis and anion binding, the paper presents new strategies for the computational analysis of such complexes. Aside from modelling the geometries by density functional theory, high-level multireference methods in OpenMolcas were applied to study the luminescence properties. These first principles computations offer a promising approach to access the emission spectra of lanthanide complexes, aiding the design of responsive lanthanide probes with specific photophysical properties
Version 3.0 of the TheoDORE wavefunction analysis package is available. Download the current version below.
New features of TheoDORE 3.0
- New user interface and documentation
- Improvement for VIST (plot_vist)
- Improvements for natural orbital analysis (analyze_nos) including unrestricted orbitals
- LOC for ionic states (analyze_tden)
- Jmol densities (jmol_mos)
- State-to-state TDM
- Updated ADF interface
- ONETEP interface
- Excitation number, modified from [DOI: (10.1021/acs.jctc.7b00963)]
Note: TheoDORE 3 has a modified user interface. To use TheoDORE call
Download the newest release of the TheoDORE wavefunction analysis program – TheoDORE 3.0 (31 August 2022)
Full release notesContinue reading
The COLUMBUS programme package – a collection of programs for high-level ab initio molecular electronic structure calculations – has been released open-source. Please find
Any contributions (from small bugfixes to major features) are welcome. You can find more information about contributing here.
A recent study, lead by Florian Glöcklhofer from Imperial College London, explores the effect of methoxy and thiomethyl subtitutions on a formally antiaromatic macrocycle. The corresponding paper “[220.127.116.11]Paracyclophanetetraenes (PCTs): cyclic structural analogues of poly(p‑phenylene vinylene)s (PPVs)” is available via Open Research Europe, 1, 111, 2012.
The above figure compares the orbitals and aromaticity descriptors for different charge and spin states. Importantly, the symmetry is broken in the T1 state, inhibiting Baird aromaticity. By comparison, the symmetry is retained for the neutral singlet, dianion, and dication states all of which exhibit aromaticity.
Recent work out of the group of Martin Smith at Loughborough University presents the possibility of cleaving a P-P bond at an iridium(III) metal centre by adding an AuCl unit.
Computations elucidate the underlying energetics and rationalise the results using the natural bond orbitals (NBO) approach.
You can find the full text as an Advance Article in Chem. Commun.: Reversible P–P bond cleavage at an iridium(III) metal centre.
Recent research led by Samantha Bodman and Steve Butler from Loughborough University presents a luminescent lanthanide probe with selective affinity for adenosine monophosphate (AMP), able to differentiate AMP from the more highly charged analogues ADP and ATP.
Density functional theory computations shed insight onto the binding modes involved.
You can find the full article at Chem. Sci. 2022, 13, 3386.
Loughborough University is looking to recruit up to three academics at any level (Lecturer to Professor) for the Chemistry Department. Closing date: 03 April.
Brief summary of essential criteria:
- High-quality research record
- Ability to teach Physical Chemistry or Biochemistry