PCCP Blog

In this fascinating PCCP Perspective Alexander Ivanov and Alexander Boldyrev describe progress in using theoretical methods to predict unusual new molecules that can potentially be made for real in the experimental lab.

They suggest that emerging methods for predicting exciting materials and clusters will allow the field to develop in new directions in the coming years.

Read this PCCP Perspective article in full today:

Reliable predictions of unusual molecules
Alexander S. Ivanov and Alexander I. Boldyrev
DOI: 10.1039/C2CP42877F

If you enjoyed this article you may also be interested in our recent themed issue on Predicting new molecules by quantum chemical methods, Guest Edited by Gabriel Merino and Thomas Heine.

Single molecule fluorescence measurements hold great promise for studying biological processes on a very small scale. These experiments are typically conducted using a scanning confocal fluorescence microscope.

The data rely on the focusing of excitation light to a specific point on a molecule, with the fluorescence output being collected using the same objective lens. The fluorescence output can be varied by changing the external electric field. But an out-of-focus excitation light, say scientists in Singapore, due to the not uncommon occurrence of damage to the type of thin film devices used in such experiments, can result in a decrease in the output fluorescence – which could potentially be misinterpreted as a significant effect.

The results indicate that researchers measuring fluorescence modulation using this electric field method should be aware that this type of artefact could interfere with their results.

Read more details about these interesting findings:

Other origins for the fluorescence modulation of single dye molecules in open-circuit and short-circuit devices
Edwin Yeow, Jefri Sanusi Teguh, Michael Kurniawan, Xiangyang Wu and Tze Chien Sum
DOI: 10.1039/C2CP43284F

Scientists in France and Germany have come up with a method to model the electronic and magnetic properties of polynuclear complexes. Electron paramagnetic resonance (EPR) spectroscopy is used to measure magnetic anisotropy, but in weakly coupled systems, the signal can be very complicated or absent altogether.

Older methods using a spin ladder approach were only accurate at the lowest temperatures. The new method allowed the team to interpret complex experimental EPR data at various temperatures.

Such complexes are important in molecular magnets and are found in nature, so their study is of wide interest.

Read this HOT PCCP article today:

A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit.
Marius Retegan, Marie-Noëlle Collomb, Frank Neese and Carole Duboc
DOI: 10.1039/C2CP42955A