The Sceptical Chymist | Pacifichem 2010: Dispersion corrections and gelation

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This morning I went to some physical chemistry sessions on computational quantum chemistry. I won’t attempt to summarize the various interesting points raised by the speakers as well as the members of the audience, but I’d like to highlight one conclusion from Stefan Grimme’s presentation: he showed that dispersion corrections should really be used routinely – rather than occasionally – in density functional theory (DFT) methods. Pavel Hobza, who next took the stage, wholeheartedly agreed, saying in particular that these corrections play an extremely important role when it comes to biomolecules.

After another few talks in that session – including a very engaging presentation from Mark Gordon about his favourite molecule, water – I nearly didn’t make it to the sessions held in a different hotel because the roads were getting flooded… [well, yes, after I mentioned the lovely weather and warm temperatures it’s only fair to let you know that we did have a lot of rain today]. But all went well and I managed to see some anion coordination chemistry, including a photo of beautiful crystals growing in a supramolecular gel, from Jon Steed’s lab (photo that appeared recently in a certain chemistry journal). Steed’s group first form a supramolecular bis(urea) gel for which the gelation can be reversed by adding an anion. They then use the gel as a matrix for the crystallisation of organic compounds, and subsequently remove it (by anion addition) to collect the crystals. Gels are often mentioned as promising host matrices for drugs, and this approach could serve for pharmaceutical polymorph screening.

The last talks of the conference will be held tomorrow morning — and this also marks the end of Chemistry Week, as December 15-20 had been officially proclaimed by the Governor and Lieutenant Governor of the State of Hawai’i.

It has certainly been a great meeting, with engaging presentations and discussions as well as very enjoyable evenings – for example, we were treated to some traditional chanting and dancing not only from Hawaii but also from the other Polynesian countries. And this is how I got to see a real New Zealand Haka (well known to those who like to watch international rugby), a little before a ‘fire dance’ accompanied by fireworks on Waikiki beach…

The only thing is that I missed a few speakers that I really wanted to go and listen to – I may just have to come back in five years time!

Anne

Anne Pichon, Associate Editor (Nature Chemistry )

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