The COLUMBUS programme package – a collection of programs for high-level ab initio molecular electronic structure calculations – has been released open-source. Please find
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 “[2.2.2.2]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.
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.
Loughborough University is looking to recruit up to three academics at any level (Lecturer to Professor) for the Chemistry Department. Closing date: 03 April.
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